(9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide

C54H72N12O9 — CID 15941501

About (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide

(9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide (PubChem CID 15941501) has the molecular formula C54H72N12O9 and a molecular weight of 1033.24 g/mol. Its IUPAC name is (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide.

Molecular Properties

• Compound Name: (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide
• PubChem CID: 15941501
• Molecular Formula: C54H72N12O9
• Molecular Weight: 1033.24 g/mol
• Exact Mass: 1032.55
• IUPAC Name: (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide
• SMILES: CCC(=O)N[C@H]1CCC(=O)NCCCC[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)C2(CCC(c3ccc(OC)cc3)CC2)NC1=O
• InChI: InChI=1S/C54H72N12O9/c1-3-45(67)61-42-22-23-46(68)58-28-10-9-16-40(47(55)69)62-50(72)44(31-36-32-60-39-15-8-7-14-38(36)39)64-48(70)41(17-11-29-59-53(56)57)63-49(71)43(30-33-12-5-4-6-13-33)65-52(74)54(66-51(42)73)26-24-35(25-27-54)34-18-20-37(75-2)21-19-34/h4-8,12-15,18-21,32,35,40-44,60H,3,9-11,16-17,22-31H2,1-2H3,(H2,55,69)(H,58,68)(H,61,67)(H,62,72)(H,63,71)(H,64,70)(H,65,74)(H,66,73)(H4,56,57,59)/t35?,40-,41-,42-,43-,44-,54?/m0/s1
• InChIKey: RRSHYUSRALUXBD-FJRSVZEKSA-N
• XLogP: 1.63
• TPSA: 336.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.24
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide?

The IUPAC name of (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide (CID 15941501) is (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide.

What is the SMILES notation for (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide?

The canonical SMILES for (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide is CCC(=O)N[C@H]1CCC(=O)NCCCC[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)C2(CCC(c3ccc(OC)cc3)CC2)NC1=O.

What is the InChIKey of (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide?

The InChIKey is RRSHYUSRALUXBD-FJRSVZEKSA-N. The full InChI is InChI=1S/C54H72N12O9/c1-3-45(67)61-42-22-23-46(68)58-28-10-9-16-40(47(55)69)62-50(72)44(31-36-32-60-39-15-8-7-14-38(36)39)64-48(70)41(17-11-29-59-53(56)57)63-49(71)43(30-33-12-5-4-6-13-33)65-52(74)54(66-51(42)73)26-24-35(25-27-54)34-18-20-37(75-2)21-19-34/h4-8,12-15,18-21,32,35,40-44,60H,3,9-11,16-17,22-31H2,1-2H3,(H2,55,69)(H,58,68)(H,61,67)(H,62,72)(H,63,71)(H,64,70)(H,65,74)(H,66,73)(H4,56,57,59)/t35?,40-,41-,42-,43-,44-,54?/m0/s1.

What are the key properties of (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide?

(9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide has a molecular weight of 1033.24 g/mol, XLogP of 1.63, 13 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide is sourced from PubChem (CID 15941501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).