(9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide

C55H78N12O9 — CID 143372659

About (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide (PubChem CID 143372659) has the molecular formula C55H78N12O9 and a molecular weight of 1051.30 g/mol. Its IUPAC name is (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide
• PubChem CID: 143372659
• Molecular Formula: C55H78N12O9
• Molecular Weight: 1051.30 g/mol
• Exact Mass: 1050.60
• IUPAC Name: (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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]c3c2C=CCC3C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCC(C3C=CC(OC)=CC3)CC2)NC1=O
• InChI: InChI=1S/C55H78N12O9/c1-4-45(68)62-42-22-23-46(69)59-28-9-8-16-40(48(56)70)63-51(73)44(31-37-32-61-47-33(2)12-10-15-39(37)47)65-49(71)41(17-11-29-60-54(57)58)64-50(72)43(30-34-13-6-5-7-14-34)66-53(75)55(67-52(42)74)26-24-36(25-27-55)35-18-20-38(76-3)21-19-35/h5-7,10,13-15,18,20-21,32-33,35-36,40-44,61H,4,8-9,11-12,16-17,19,22-31H2,1-3H3,(H2,56,70)(H,59,69)(H,62,68)(H,63,73)(H,64,72)(H,65,71)(H,66,75)(H,67,74)(H4,57,58,60)/t33?,35?,36?,40-,41-,42-,43+,44-,55?/m0/s1
• InChIKey: OLJAHSHQBKCNRX-FCYSHFHASA-N
• XLogP: 1.93
• TPSA: 336.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.30
LogP ≤ 5	1.93
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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide (CID 143372659) is (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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]c3c2C=CCC3C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCC(C3C=CC(OC)=CC3)CC2)NC1=O.

What is the InChIKey of (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide?

The InChIKey is OLJAHSHQBKCNRX-FCYSHFHASA-N. The full InChI is InChI=1S/C55H78N12O9/c1-4-45(68)62-42-22-23-46(69)59-28-9-8-16-40(48(56)70)63-51(73)44(31-37-32-61-47-33(2)12-10-15-39(37)47)65-49(71)41(17-11-29-60-54(57)58)64-50(72)43(30-34-13-6-5-7-14-34)66-53(75)55(67-52(42)74)26-24-36(25-27-55)35-18-20-38(76-3)21-19-35/h5-7,10,13-15,18,20-21,32-33,35-36,40-44,61H,4,8-9,11-12,16-17,19,22-31H2,1-3H3,(H2,56,70)(H,59,69)(H,62,68)(H,63,73)(H,64,72)(H,65,71)(H,66,75)(H,67,74)(H4,57,58,60)/t33?,35?,36?,40-,41-,42-,43+,44-,55?/m0/s1.

What are the key properties of (9S,18S,21S,24S,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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 1051.30 g/mol, XLogP of 1.93, 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,27R)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-3-(4-methoxycyclohexa-2,4-dien-1-yl)-21-[(7-methyl-6,7-dihydro-1H-indol-3-yl)methyl]-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 143372659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).