(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide

C77H122N18O15 — CID 59157512

About (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide

(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide (PubChem CID 59157512) has the molecular formula C77H122N18O15 and a molecular weight of 1539.93 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide
• PubChem CID: 59157512
• Molecular Formula: C77H122N18O15
• Molecular Weight: 1539.93 g/mol
• Exact Mass: 1538.93
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide
• SMILES: CCCC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)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](CN)NC1=O
• InChI: InChI=1S/C77H122N18O15/c1-2-3-32-61(85-69(99)53-110-47-44-107-42-26-30-57(97)52-109-46-45-108-43-41-82-68(98)37-22-14-12-10-8-6-4-5-7-9-11-13-21-36-67-92-94-95-93-67)71(101)88-63-39-38-56(96)29-19-16-20-34-60(70(79)100)86-75(105)65(49-55-51-84-59-33-24-23-31-58(55)59)90-72(102)62(35-25-40-83-77(80)81)87-74(104)64(48-54-27-17-15-18-28-54)89-76(106)66(50-78)91-73(63)103/h15,17-18,23-24,27-28,31,33,51,60-66,84H,2-14,16,19-22,25-26,29-30,32,34-50,52-53,78H2,1H3,(H2,79,100)(H,82,98)(H,85,99)(H,86,105)(H,87,104)(H,88,101)(H,89,106)(H,90,102)(H,91,103)(H4,80,81,83)(H,92,93,94,95)/t60-,61-,62-,63-,64+,65-,66-/m0/s1
• InChIKey: GWLCRBQWSIDMKH-KQCOCEQRSA-N
• XLogP: 3.10
• TPSA: 507.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.93
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide (CID 59157512) is (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide is CCCC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)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](CN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide?

The InChIKey is GWLCRBQWSIDMKH-KQCOCEQRSA-N. The full InChI is InChI=1S/C77H122N18O15/c1-2-3-32-61(85-69(99)53-110-47-44-107-42-26-30-57(97)52-109-46-45-108-43-41-82-68(98)37-22-14-12-10-8-6-4-5-7-9-11-13-21-36-67-92-94-95-93-67)71(101)88-63-39-38-56(96)29-19-16-20-34-60(70(79)100)86-75(105)65(49-55-51-84-59-33-24-23-31-58(55)59)90-72(102)62(35-25-40-83-77(80)81)87-74(104)64(48-54-27-17-15-18-28-54)89-76(106)66(50-78)91-73(63)103/h15,17-18,23-24,27-28,31,33,51,60-66,84H,2-14,16,19-22,25-26,29-30,32,34-50,52-53,78H2,1H3,(H2,79,100)(H,82,98)(H,85,99)(H,86,105)(H,87,104)(H,88,101)(H,89,106)(H,90,102)(H,91,103)(H4,80,81,83)(H,92,93,94,95)/t60-,61-,62-,63-,64+,65-,66-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide?

(2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide has a molecular weight of 1539.93 g/mol, XLogP of 3.10, 49 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-2-(aminomethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-23-[[(2S)-2-[[2-[2-[4-oxo-5-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexanoyl]amino]-1,4,7,10,13-pentazacyclotetracosane-14-carboxamide is sourced from PubChem (CID 59157512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).