(13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

C76H123N19O17S2 — CID 166676431

About (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

(13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 166676431) has the molecular formula C76H123N19O17S2 and a molecular weight of 1639.07 g/mol. Its IUPAC name is (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

Molecular Properties

• Compound Name: (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 166676431
• Molecular Formula: C76H123N19O17S2
• Molecular Weight: 1639.07 g/mol
• Exact Mass: 1637.88
• IUPAC Name: (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• SMILES: CC(C)NCCCCC(NC(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)N1)C(=O)NCCOCCOCCOCCOCCOCCOCC(C)C(=O)NC(CCCCNN=[N+]=[N-])C(N)=O
• InChI: InChI=1S/C76H123N19O17S2/c1-51(2)81-28-11-8-18-60(70(101)83-32-33-107-34-35-108-36-37-109-38-39-110-40-41-111-42-43-112-49-53(5)69(100)89-59(68(77)99)17-10-13-31-86-95-94-80)90-75(106)65-50-114-113-44-27-66(97)87-64(46-54-22-25-58(96)26-23-54)74(105)92-61(19-9-12-29-82-52(3)4)72(103)91-62(20-14-30-84-76(78)79)73(104)93-63(71(102)85-48-67(98)88-65)47-55-21-24-56-15-6-7-16-57(56)45-55/h6-7,15-16,21-26,45,51-53,59-65,81-82,86,96H,8-14,17-20,27-44,46-50H2,1-5H3,(H2,77,99)(H,83,101)(H,85,102)(H,87,97)(H,88,98)(H,89,100)(H,90,106)(H,91,103)(H,92,105)(H,93,104)(H4,78,79,84)/t53?,59?,60?,61?,62-,63?,64?,65?/m1/s1
• InChIKey: NKZPUJBWDSOLOS-CPRJUKFYSA-N
• XLogP: 1.34
• TPSA: 529.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.07
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The IUPAC name of (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 166676431) is (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

What is the SMILES notation for (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The canonical SMILES for (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is CC(C)NCCCCC(NC(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)N1)C(=O)NCCOCCOCCOCCOCCOCCOCC(C)C(=O)NC(CCCCNN=[N+]=[N-])C(N)=O.

What is the InChIKey of (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The InChIKey is NKZPUJBWDSOLOS-CPRJUKFYSA-N. The full InChI is InChI=1S/C76H123N19O17S2/c1-51(2)81-28-11-8-18-60(70(101)83-32-33-107-34-35-108-36-37-109-38-39-110-40-41-111-42-43-112-49-53(5)69(100)89-59(68(77)99)17-10-13-31-86-95-94-80)90-75(106)65-50-114-113-44-27-66(97)87-64(46-54-22-25-58(96)26-23-54)74(105)92-61(19-9-12-29-82-52(3)4)72(103)91-62(20-14-30-84-76(78)79)73(104)93-63(71(102)85-48-67(98)88-65)47-55-21-24-56-15-6-7-16-57(56)45-55/h6-7,15-16,21-26,45,51-53,59-65,81-82,86,96H,8-14,17-20,27-44,46-50H2,1-5H3,(H2,77,99)(H,83,101)(H,85,102)(H,87,97)(H,88,98)(H,89,100)(H,90,106)(H,91,103)(H,92,105)(H,93,104)(H4,78,79,84)/t53?,59?,60?,61?,62-,63?,64?,65?/m1/s1.

What are the key properties of (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

(13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 1639.07 g/mol, XLogP of 1.34, 52 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 166676431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).