(2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide

C83H129N23O18 — CID 59157540

About (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide

(2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide (PubChem CID 59157540) has the molecular formula C83H129N23O18 and a molecular weight of 1737.09 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide
• PubChem CID: 59157540
• Molecular Formula: C83H129N23O18
• Molecular Weight: 1737.09 g/mol
• Exact Mass: 1735.99
• IUPAC Name: (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)[C@@H](C)O)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C83H129N23O18/c1-3-4-31-58(94-79(121)65(49-107)100-78(120)64(45-84)99-75(117)60(39-40-67(85)111)95-81(123)71(50(2)108)101-70(113)47-91-69(112)36-23-15-13-11-9-7-5-6-8-10-12-14-22-35-68-102-104-105-103-68)73(115)96-61-38-37-53(109)29-20-17-21-33-57(72(86)114)92-77(119)63(43-52-46-90-56-32-25-24-30-55(52)56)97-74(116)59(34-26-41-89-83(87)88)93-76(118)62(42-51-27-18-16-19-28-51)98-80(122)66-44-54(110)48-106(66)82(61)124/h16,18-19,24-25,27-28,30,32,46,50,54,57-66,71,90,107-108,110H,3-15,17,20-23,26,29,31,33-45,47-49,84H2,1-2H3,(H2,85,111)(H2,86,114)(H,91,112)(H,92,119)(H,93,118)(H,94,121)(H,95,123)(H,96,115)(H,97,116)(H,98,122)(H,99,117)(H,100,120)(H,101,113)(H4,87,88,89)(H,102,103,104,105)/t50-,54-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,71+/m1/s1
• InChIKey: FVZDGWNGKXDMPG-FVPKXVNASA-N
• XLogP: -2.26
• TPSA: 665.02 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.09
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide (CID 59157540) is (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide is CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)[C@@H](C)O)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide?

The InChIKey is FVZDGWNGKXDMPG-FVPKXVNASA-N. The full InChI is InChI=1S/C83H129N23O18/c1-3-4-31-58(94-79(121)65(49-107)100-78(120)64(45-84)99-75(117)60(39-40-67(85)111)95-81(123)71(50(2)108)101-70(113)47-91-69(112)36-23-15-13-11-9-7-5-6-8-10-12-14-22-35-68-102-104-105-103-68)73(115)96-61-38-37-53(109)29-20-17-21-33-57(72(86)114)92-77(119)63(43-52-46-90-56-32-25-24-30-55(52)56)97-74(116)59(34-26-41-89-83(87)88)93-76(118)62(42-51-27-18-16-19-28-51)98-80(122)66-44-54(110)48-106(66)82(61)124/h16,18-19,24-25,27-28,30,32,46,50,54,57-66,71,90,107-108,110H,3-15,17,20-23,26,29,31,33-45,47-49,84H2,1-2H3,(H2,85,111)(H2,86,114)(H,91,112)(H,92,119)(H,93,118)(H,94,121)(H,95,123)(H,96,115)(H,97,116)(H,98,122)(H,99,117)(H,100,120)(H,101,113)(H4,87,88,89)(H,102,103,104,105)/t50-,54-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,71+/m1/s1.

What are the key properties of (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide?

(2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide has a molecular weight of 1737.09 g/mol, XLogP of -2.26, 47 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]acetyl]amino]butanoyl]amino]pentanediamide is sourced from PubChem (CID 59157540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).