(2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide

C58H95N15O17 — CID 59709764

About (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide (PubChem CID 59709764) has the molecular formula C58H95N15O17 and a molecular weight of 1274.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide
• PubChem CID: 59709764
• Molecular Formula: C58H95N15O17
• Molecular Weight: 1274.49 g/mol
• Exact Mass: 1273.70
• IUPAC Name: (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide
• 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]2CCCCN2)[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/C58H95N15O17/c1-10-30(8)39-53(85)71-40(31(9)75)52(84)64-25-38(76)69-42(45(78)47(59)79)55(87)68-37(26-74)57(89)90-46(32-17-12-11-13-18-32)43(73-51(83)36(24-28(4)5)66-48(80)33-19-14-15-21-62-33)56(88)72-41(44(77)29(6)7)54(86)67-35(23-27(2)3)50(82)65-34(49(81)70-39)20-16-22-63-58(60)61/h11-13,17-18,27-31,33-37,39-46,62,74-75,77-78H,10,14-16,19-26H2,1-9H3,(H2,59,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,60,61,63)/t30-,31-,33-,34+,35-,36-,37-,39?,40?,41-,42-,43-,44+,45-,46+/m0/s1
• InChIKey: RMWIABUYUHPDIT-FFUZKNGVSA-N
• XLogP: -5.67
• TPSA: 517.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.49
LogP ≤ 5	-5.67
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-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide (CID 59709764) is (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide 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]2CCCCN2)[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-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?

The InChIKey is RMWIABUYUHPDIT-FFUZKNGVSA-N. The full InChI is InChI=1S/C58H95N15O17/c1-10-30(8)39-53(85)71-40(31(9)75)52(84)64-25-38(76)69-42(45(78)47(59)79)55(87)68-37(26-74)57(89)90-46(32-17-12-11-13-18-32)43(73-51(83)36(24-28(4)5)66-48(80)33-19-14-15-21-62-33)56(88)72-41(44(77)29(6)7)54(86)67-35(23-27(2)3)50(82)65-34(49(81)70-39)20-16-22-63-58(60)61/h11-13,17-18,27-31,33-37,39-46,62,74-75,77-78H,10,14-16,19-26H2,1-9H3,(H2,59,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,60,61,63)/t30-,31-,33-,34+,35-,36-,37-,39?,40?,41-,42-,43-,44+,45-,46+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide has a molecular weight of 1274.49 g/mol, XLogP of -5.67, 21 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 59709764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).