(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C89H139N33O18S2 — CID 73353307

IUPAC(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)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]2CCCN2C1=O
InChIInChI=1S/C89H139N33O18S2/c90-35-5-3-17-57-73(128)115-62(18-4-6-36-91)82(137)122-43-13-24-68(122)80(135)118-65(45-50-27-33-55(124)34-28-50)77(132)114-59(20-9-39-106-86(97)98)72(127)112-60(22-11-42-109-89(103)140)74(129)119-66(78(133)116-63(83(138)139)23-12-41-108-88(101)102)47-141-142-48-67(79(134)117-64(44-49-25-31-54(123)32-26-49)76(131)113-58(71(126)111-57)19-8-38-105-85(95)96)120-81(136)69(53-30-29-51-14-1-2-15-52(51)46-53)121-75(130)61(21-10-40-107-87(99)100)110-70(125)56(92)16-7-37-104-84(93)94/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
InChIKeyDRRZOHRPEXLSPD-UHMPCPRASA-N
MW2023.44 g/mol
LogP-7.00
Rot. Bonds46

About (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 73353307) has the molecular formula C89H139N33O18S2 and a molecular weight of 2023.44 g/mol. Its IUPAC name is (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID73353307
Molecular FormulaC89H139N33O18S2
Molecular Weight2023.44 g/mol
Exact Mass2022.04
IUPAC Name(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)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]2CCCN2C1=O
InChIInChI=1S/C89H139N33O18S2/c90-35-5-3-17-57-73(128)115-62(18-4-6-36-91)82(137)122-43-13-24-68(122)80(135)118-65(45-50-27-33-55(124)34-28-50)77(132)114-59(20-9-39-106-86(97)98)72(127)112-60(22-11-42-109-89(103)140)74(129)119-66(78(133)116-63(83(138)139)23-12-41-108-88(101)102)47-141-142-48-67(79(134)117-64(44-49-25-31-54(123)32-26-49)76(131)113-58(71(126)111-57)19-8-38-105-85(95)96)120-81(136)69(53-30-29-51-14-1-2-15-52(51)46-53)121-75(130)61(21-10-40-107-87(99)100)110-70(125)56(92)16-7-37-104-84(93)94/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
InChIKeyDRRZOHRPEXLSPD-UHMPCPRASA-N
XLogP-7.00
TPSA902.45 Ų
H-Bond Donors30
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002023.44
LogP ≤ 5-7.00
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 73353307) is (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)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]2CCCN2C1=O.
What is the InChIKey of (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is DRRZOHRPEXLSPD-UHMPCPRASA-N. The full InChI is InChI=1S/C89H139N33O18S2/c90-35-5-3-17-57-73(128)115-62(18-4-6-36-91)82(137)122-43-13-24-68(122)80(135)118-65(45-50-27-33-55(124)34-28-50)77(132)114-59(20-9-39-106-86(97)98)72(127)112-60(22-11-42-109-89(103)140)74(129)119-66(78(133)116-63(83(138)139)23-12-41-108-88(101)102)47-141-142-48-67(79(134)117-64(44-49-25-31-54(123)32-26-49)76(131)113-58(71(126)111-57)19-8-38-105-85(95)96)120-81(136)69(53-30-29-51-14-1-2-15-52(51)46-53)121-75(130)61(21-10-40-107-87(99)100)110-70(125)56(92)16-7-37-104-84(93)94/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1.
What are the key properties of (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 2023.44 g/mol, XLogP of -7.00, 46 rotatable bonds, 30 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-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]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 73353307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).