(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide

C48H71N17O9 — CID 88590670

About (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide

(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide (PubChem CID 88590670) has the molecular formula C48H71N17O9 and a molecular weight of 1030.21 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide
• PubChem CID: 88590670
• Molecular Formula: C48H71N17O9
• Molecular Weight: 1030.21 g/mol
• Exact Mass: 1029.56
• IUPAC Name: (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCNC(=O)C[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](CCN)NC1=O
• InChI: InChI=1S/C48H71N17O9/c1-27(66)59-32(16-9-21-56-47(51)52)41(69)60-33-15-7-8-20-55-39(67)25-36(40(50)68)63-46(74)38(24-29-26-58-31-14-6-5-13-30(29)31)65-43(71)34(17-10-22-57-48(53)54)61-45(73)37(23-28-11-3-2-4-12-28)64-44(72)35(18-19-49)62-42(33)70/h2-6,11-14,26,32-38,58H,7-10,15-25,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,72)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
• InChIKey: SGDPPXLNWCBTAI-IQSCWYJSSA-N
• XLogP: -4.00
• TPSA: 446.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.21
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

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,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide (CID 88590670) is (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCCNC(=O)C[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](CCN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide?

The InChIKey is SGDPPXLNWCBTAI-IQSCWYJSSA-N. The full InChI is InChI=1S/C48H71N17O9/c1-27(66)59-32(16-9-21-56-47(51)52)41(69)60-33-15-7-8-20-55-39(67)25-36(40(50)68)63-46(74)38(24-29-26-58-31-14-6-5-13-30(29)31)65-43(71)34(17-10-22-57-48(53)54)61-45(73)37(23-28-11-3-2-4-12-28)64-44(72)35(18-19-49)62-42(33)70/h2-6,11-14,26,32-38,58H,7-10,15-25,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,69)(H,61,73)(H,62,70)(H,63,74)(H,64,72)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide?

(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide has a molecular weight of 1030.21 g/mol, XLogP of -4.00, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 88590670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).