(2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide

(2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide (PubChem CID 59302418) has the molecular formula C46H76N14O14 and a molecular weight of 1049.20 g/mol. Its IUPAC name is (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name	(2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide
PubChem CID	59302418
Molecular Formula	C46H76N14O14
Molecular Weight	1049.20 g/mol
Exact Mass	1048.57
IUPAC Name	(2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
InChI	InChI=1S/C46H76N14O14/c1-8-22(6)30-43(72)58-31(23(7)62)42(71)52-18-28(63)56-34(36(65)37(48)66)45(74)55-27(19-61)40(69)59-32(24-13-10-9-11-14-24)29(47)41(70)60-33(35(64)21(4)5)44(73)54-26(17-20(2)3)39(68)53-25(38(67)57-30)15-12-16-51-46(49)50/h9-11,13-14,20-23,25-27,29-36,61-62,64-65H,8,12,15-19,47H2,1-7H3,(H2,48,66)(H,52,71)(H,53,68)(H,54,73)(H,55,74)(H,56,63)(H,57,67)(H,58,72)(H,59,69)(H,60,70)(H4,49,50,51)/t22-,23-,25+,26-,27-,29-,30-,31-,32+,33-,34-,35+,36-/m0/s1
InChIKey	STYHHVQPTQJRGL-QHHCVBTJSA-N
XLogP	-6.92
TPSA	476.33 Å²
H-Bond Donors	17
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.20
LogP ≤ 5	-6.92
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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'}

Analyze (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide?

The IUPAC name of (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide (CID 59302418) is (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide.

What is the SMILES notation for (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide?

The canonical SMILES for (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](N)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide?

The InChIKey is STYHHVQPTQJRGL-QHHCVBTJSA-N. The full InChI is InChI=1S/C46H76N14O14/c1-8-22(6)30-43(72)58-31(23(7)62)42(71)52-18-28(63)56-34(36(65)37(48)66)45(74)55-27(19-61)40(69)59-32(24-13-10-9-11-14-24)29(47)41(70)60-33(35(64)21(4)5)44(73)54-26(17-20(2)3)39(68)53-25(38(67)57-30)15-12-16-51-46(49)50/h9-11,13-14,20-23,25-27,29-36,61-62,64-65H,8,12,15-19,47H2,1-7H3,(H2,48,66)(H,52,71)(H,53,68)(H,54,73)(H,55,74)(H,56,63)(H,57,67)(H,58,72)(H,59,69)(H,60,70)(H4,49,50,51)/t22-,23-,25+,26-,27-,29-,30-,31-,32+,33-,34-,35+,36-/m0/s1.

What are the key properties of (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide?

Where does this data come from?

All data for (2S)-2-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-amino-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-6-yl]-2-hydroxyacetamide is sourced from PubChem (CID 59302418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).