N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide

C122H179ClFN39O23S2 — CID 91933417

About N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide

N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide (PubChem CID 91933417) has the molecular formula C122H179ClFN39O23S2 and a molecular weight of 2678.61 g/mol. Its IUPAC name is N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide.

Molecular Properties

• Compound Name: N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide
• PubChem CID: 91933417
• Molecular Formula: C122H179ClFN39O23S2
• Molecular Weight: 2678.61 g/mol
• Exact Mass: 2676.32
• IUPAC Name: N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide
• SMILES: NC(=O)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1
• InChIKey: OQQBJAMSZBPMME-PZMPMIOWSA-N
• XLogP: -3.53
• TPSA: 1034.04 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.61
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide?

The IUPAC name of N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide (CID 91933417) is N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide.

What is the SMILES notation for N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide?

The canonical SMILES for N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide is NC(=O)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCCCCCCN2CCC(NC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide?

The InChIKey is OQQBJAMSZBPMME-PZMPMIOWSA-N. The full InChI is InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1.

What are the key properties of N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide?

N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide has a molecular weight of 2678.61 g/mol, XLogP of -3.53, 64 rotatable bonds, 34 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(3S,6S,9S,12S,15S,20S,23S,26S,29S,32S)-20-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-9,23-bis[3-(carbamoylamino)propyl]-15-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]butyl]-N-[8-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]piperidin-1-yl]octyl]butanediamide is sourced from PubChem (CID 91933417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).