(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide

C65H101BrN16O18 — CID 59432187

About (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide (PubChem CID 59432187) has the molecular formula C65H101BrN16O18 and a molecular weight of 1474.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide
• PubChem CID: 59432187
• Molecular Formula: C65H101BrN16O18
• Molecular Weight: 1474.52 g/mol
• Exact Mass: 1472.67
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC/N=C(\N)NC(=O)Nc2cccc(Br)c2)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)CC(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/C65H101BrN16O18/c1-12-34(10)45-59(94)79-46(35(11)84)58(93)71-28-44(85)77-48(51(87)53(68)88)61(96)76-43(29-83)63(98)100-52(36-18-14-13-15-19-36)49(81-57(92)42(26-32(6)7)74-54(89)39(67)24-30(2)3)62(97)80-47(50(86)33(8)9)60(95)75-41(25-31(4)5)56(91)73-40(55(90)78-45)22-17-23-70-64(69)82-65(99)72-38-21-16-20-37(66)27-38/h13-16,18-21,27,30-35,39-43,45-52,83-84,86-87H,12,17,22-26,28-29,67H2,1-11H3,(H2,68,88)(H,71,93)(H,73,91)(H,74,89)(H,75,95)(H,76,96)(H,77,85)(H,78,90)(H,79,94)(H,80,97)(H,81,92)(H4,69,70,72,82,99)/t34-,35-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51-,52+/m0/s1
• InChIKey: RSOJUPVYUUSBAW-YUTYIQEISA-N
• XLogP: -2.81
• TPSA: 546.84 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.52
LogP ≤ 5	-2.81
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 (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide (CID 59432187) is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC/N=C(\N)NC(=O)Nc2cccc(Br)c2)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)CC(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,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide?

The InChIKey is RSOJUPVYUUSBAW-YUTYIQEISA-N. The full InChI is InChI=1S/C65H101BrN16O18/c1-12-34(10)45-59(94)79-46(35(11)84)58(93)71-28-44(85)77-48(51(87)53(68)88)61(96)76-43(29-83)63(98)100-52(36-18-14-13-15-19-36)49(81-57(92)42(26-32(6)7)74-54(89)39(67)24-30(2)3)62(97)80-47(50(86)33(8)9)60(95)75-41(25-31(4)5)56(91)73-40(55(90)78-45)22-17-23-70-64(69)82-65(99)72-38-21-16-20-37(66)27-38/h13-16,18-21,27,30-35,39-43,45-52,83-84,86-87H,12,17,22-26,28-29,67H2,1-11H3,(H2,68,88)(H,71,93)(H,73,91)(H,74,89)(H,75,95)(H,76,96)(H,77,85)(H,78,90)(H,79,94)(H,80,97)(H,81,92)(H4,69,70,72,82,99)/t34-,35-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51-,52+/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide?

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide has a molecular weight of 1474.52 g/mol, XLogP of -2.81, 24 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-[3-[[amino-[(3-bromophenyl)carbamoylamino]methylidene]amino]propyl]-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-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]-4-methylpentanamide is sourced from PubChem (CID 59432187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).