(2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide

C62H103N15O17 — CID 59709794

About (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 59709794) has the molecular formula C62H103N15O17 and a molecular weight of 1330.59 g/mol. Its IUPAC name is (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide
• PubChem CID: 59709794
• Molecular Formula: C62H103N15O17
• Molecular Weight: 1330.59 g/mol
• Exact Mass: 1329.77
• IUPAC Name: (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide
• SMILES: CC[C@H](C)C1NC(=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](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC2(C)CCCCC2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O
• InChI: InChI=1S/C62H103N15O17/c1-11-33(8)42-56(89)75-43(34(9)79)55(88)68-28-41(80)73-45(48(82)50(64)83)58(91)72-40(29-78)60(93)94-49(35-19-14-12-15-20-35)46(77-54(87)39(26-31(4)5)70-51(84)36(63)27-62(10)22-16-13-17-23-62)59(92)76-44(47(81)32(6)7)57(90)71-38(25-30(2)3)53(86)69-37(52(85)74-42)21-18-24-67-61(65)66/h12,14-15,19-20,30-34,36-40,42-49,78-79,81-82H,11,13,16-18,21-29,63H2,1-10H3,(H2,64,83)(H,68,88)(H,69,86)(H,70,84)(H,71,90)(H,72,91)(H,73,80)(H,74,85)(H,75,89)(H,76,92)(H,77,87)(H4,65,66,67)/t33-,34-,36+,37+,38-,39-,40-,42?,43?,44-,45-,46-,47+,48-,49+/m0/s1
• InChIKey: WFZTWGFXOUCYSK-OLIHRVNQSA-N
• XLogP: -4.12
• TPSA: 531.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.59
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide (CID 59709794) is (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide is CC[C@H](C)C1NC(=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](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC2(C)CCCCC2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.

What is the InChIKey of (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide?

The InChIKey is WFZTWGFXOUCYSK-OLIHRVNQSA-N. The full InChI is InChI=1S/C62H103N15O17/c1-11-33(8)42-56(89)75-43(34(9)79)55(88)68-28-41(80)73-45(48(82)50(64)83)58(91)72-40(29-78)60(93)94-49(35-19-14-12-15-20-35)46(77-54(87)39(26-31(4)5)70-51(84)36(63)27-62(10)22-16-13-17-23-62)59(92)76-44(47(81)32(6)7)57(90)71-38(25-30(2)3)53(86)69-37(52(85)74-42)21-18-24-67-61(65)66/h12,14-15,19-20,30-34,36-40,42-49,78-79,81-82H,11,13,16-18,21-29,63H2,1-10H3,(H2,64,83)(H,68,88)(H,69,86)(H,70,84)(H,71,90)(H,72,91)(H,73,80)(H,74,85)(H,75,89)(H,76,92)(H,77,87)(H4,65,66,67)/t33-,34-,36+,37+,38-,39-,40-,42?,43?,44-,45-,46-,47+,48-,49+/m0/s1.

What are the key properties of (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 1330.59 g/mol, XLogP of -4.12, 23 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,6S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-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-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[[(2R)-2-amino-3-(1-methylcyclohexyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59709794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).