[4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate

C67H100BrF3N16O20 — CID 148603174

About [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate

[4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 148603174) has the molecular formula C67H100BrF3N16O20 and a molecular weight of 1586.53 g/mol. Its IUPAC name is [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 148603174
• Molecular Formula: C67H100BrF3N16O20
• Molecular Weight: 1586.53 g/mol
• Exact Mass: 1584.64
• IUPAC Name: [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate
• 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](c2ccc(OC(=O)C(F)(F)F)cc2)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/C67H100BrF3N16O20/c1-12-33(10)45-59(99)84-46(34(11)89)58(98)76-27-44(90)82-48(51(92)53(73)93)61(101)81-43(28-88)63(103)107-52(35-18-20-38(21-19-35)106-64(104)67(69,70)71)49(86-57(97)42(25-31(6)7)79-54(94)39(72)23-29(2)3)62(102)85-47(50(91)32(8)9)60(100)80-41(24-30(4)5)56(96)78-40(55(95)83-45)17-14-22-75-65(74)87-66(105)77-37-16-13-15-36(68)26-37/h13,15-16,18-21,26,29-34,39-43,45-52,88-89,91-92H,12,14,17,22-25,27-28,72H2,1-11H3,(H2,73,93)(H,76,98)(H,78,96)(H,79,94)(H,80,100)(H,81,101)(H,82,90)(H,83,95)(H,84,99)(H,85,102)(H,86,97)(H4,74,75,77,87,105)/t33-,34-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51-,52+/m0/s1
• InChIKey: NCXBMOPPQSDLKI-OIYLIGPLSA-N
• XLogP: -2.34
• TPSA: 573.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.53
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate (CID 148603174) is [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate 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](c2ccc(OC(=O)C(F)(F)F)cc2)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 [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is NCXBMOPPQSDLKI-OIYLIGPLSA-N. The full InChI is InChI=1S/C67H100BrF3N16O20/c1-12-33(10)45-59(99)84-46(34(11)89)58(98)76-27-44(90)82-48(51(92)53(73)93)61(101)81-43(28-88)63(103)107-52(35-18-20-38(21-19-35)106-64(104)67(69,70)71)49(86-57(97)42(25-31(6)7)79-54(94)39(72)23-29(2)3)62(102)85-47(50(91)32(8)9)60(100)80-41(24-30(4)5)56(96)78-40(55(95)83-45)17-14-22-75-65(74)87-66(105)77-37-16-13-15-36(68)26-37/h13,15-16,18-21,26,29-34,39-43,45-52,88-89,91-92H,12,14,17,22-25,27-28,72H2,1-11H3,(H2,73,93)(H,76,98)(H,78,96)(H,79,94)(H,80,100)(H,81,101)(H,82,90)(H,83,95)(H,84,99)(H,85,102)(H,86,97)(H4,74,75,77,87,105)/t33-,34-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51-,52+/m0/s1.

What are the key properties of [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate?

[4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 1586.53 g/mol, XLogP of -2.34, 25 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(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]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-28-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 148603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).