(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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide

C60H93N15O18 — CID 59709831

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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide (PubChem CID 59709831) has the molecular formula C60H93N15O18 and a molecular weight of 1312.49 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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide
• PubChem CID: 59709831
• Molecular Formula: C60H93N15O18
• Molecular Weight: 1312.49 g/mol
• Exact Mass: 1311.68
• 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-2-(4-hydroxyphenyl)acetyl]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)c2ccc(O)cc2)[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/C60H93N15O18/c1-10-30(8)41-55(88)73-42(31(9)77)54(87)66-25-39(79)71-44(47(81)49(62)82)57(90)70-38(26-76)59(92)93-48(33-15-12-11-13-16-33)45(75-52(85)37(24-28(4)5)68-53(86)40(61)32-18-20-34(78)21-19-32)58(91)74-43(46(80)29(6)7)56(89)69-36(23-27(2)3)51(84)67-35(50(83)72-41)17-14-22-65-60(63)64/h11-13,15-16,18-21,27-31,35-38,40-48,76-78,80-81H,10,14,17,22-26,61H2,1-9H3,(H2,62,82)(H,66,87)(H,67,84)(H,68,86)(H,69,89)(H,70,90)(H,71,79)(H,72,83)(H,73,88)(H,74,91)(H,75,85)(H4,63,64,65)/t30-,31-,35+,36-,37-,38-,40+,41?,42?,43-,44-,45-,46+,47-,48+/m0/s1
• InChIKey: AWYYHTRVQXRJRN-GUOLRJASSA-N
• XLogP: -5.40
• TPSA: 551.96 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.49
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide (CID 59709831) 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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]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)c2ccc(O)cc2)[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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide?

The InChIKey is AWYYHTRVQXRJRN-GUOLRJASSA-N. The full InChI is InChI=1S/C60H93N15O18/c1-10-30(8)41-55(88)73-42(31(9)77)54(87)66-25-39(79)71-44(47(81)49(62)82)57(90)70-38(26-76)59(92)93-48(33-15-12-11-13-16-33)45(75-52(85)37(24-28(4)5)68-53(86)40(61)32-18-20-34(78)21-19-32)58(91)74-43(46(80)29(6)7)56(89)69-36(23-27(2)3)51(84)67-35(50(83)72-41)17-14-22-65-60(63)64/h11-13,15-16,18-21,27-31,35-38,40-48,76-78,80-81H,10,14,17,22-26,61H2,1-9H3,(H2,62,82)(H,66,87)(H,67,84)(H,68,86)(H,69,89)(H,70,90)(H,71,79)(H,72,83)(H,73,88)(H,74,91)(H,75,85)(H4,63,64,65)/t30-,31-,35+,36-,37-,38-,40+,41?,42?,43-,44-,45-,46+,47-,48+/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-2-(4-hydroxyphenyl)acetyl]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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide has a molecular weight of 1312.49 g/mol, XLogP of -5.40, 22 rotatable bonds, 19 hydrogen bond donors, and 20 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-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59709831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).