(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide

C60H101N15O19 — CID 59709921

About (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide (PubChem CID 59709921) has the molecular formula C60H101N15O19 and a molecular weight of 1336.55 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide
• PubChem CID: 59709921
• Molecular Formula: C60H101N15O19
• Molecular Weight: 1336.55 g/mol
• Exact Mass: 1335.74
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide
• 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](COC(C)(C)C)NC(=O)[C@H](N)COC(C)(C)C)[C@@H](c2ccccc2)OC(=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/C60H101N15O19/c1-14-30(6)39-53(87)73-40(31(7)77)52(86)66-24-38(78)71-42(45(80)47(62)81)55(89)69-36(25-76)57(91)94-46(32-19-16-15-17-20-32)43(75-51(85)37(27-93-60(11,12)13)70-48(82)33(61)26-92-59(8,9)10)56(90)74-41(44(79)29(4)5)54(88)68-35(23-28(2)3)50(84)67-34(49(83)72-39)21-18-22-65-58(63)64/h15-17,19-20,28-31,33-37,39-46,76-77,79-80H,14,18,21-27,61H2,1-13H3,(H2,62,81)(H,66,86)(H,67,84)(H,68,88)(H,69,89)(H,70,82)(H,71,78)(H,72,83)(H,73,87)(H,74,90)(H,75,85)(H4,63,64,65)/t30-,31-,33+,34+,35-,36-,37-,39?,40-,41-,42-,43-,44+,45-,46+/m0/s1
• InChIKey: ILDBGLNPSQXSNM-NIGIBVFYSA-N
• XLogP: -5.90
• TPSA: 550.19 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.55
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

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 (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide (CID 59709921) is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide 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](COC(C)(C)C)NC(=O)[C@H](N)COC(C)(C)C)[C@@H](c2ccccc2)OC(=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 (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide?

The InChIKey is ILDBGLNPSQXSNM-NIGIBVFYSA-N. The full InChI is InChI=1S/C60H101N15O19/c1-14-30(6)39-53(87)73-40(31(7)77)52(86)66-24-38(78)71-42(45(80)47(62)81)55(89)69-36(25-76)57(91)94-46(32-19-16-15-17-20-32)43(75-51(85)37(27-93-60(11,12)13)70-48(82)33(61)26-92-59(8,9)10)56(90)74-41(44(79)29(4)5)54(88)68-35(23-28(2)3)50(84)67-34(49(83)72-39)21-18-22-65-58(63)64/h15-17,19-20,28-31,33-37,39-46,76-77,79-80H,14,18,21-27,61H2,1-13H3,(H2,62,81)(H,66,86)(H,67,84)(H,68,88)(H,69,89)(H,70,82)(H,71,78)(H,72,83)(H,73,87)(H,74,90)(H,75,85)(H4,63,64,65)/t30-,31-,33+,34+,35-,36-,37-,39?,40-,41-,42-,43-,44+,45-,46+/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide?

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide has a molecular weight of 1336.55 g/mol, XLogP of -5.90, 23 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,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]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide is sourced from PubChem (CID 59709921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).