(4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid

C75H122N14O18 — CID 25034001

About (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid

(4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid (PubChem CID 25034001) has the molecular formula C75H122N14O18 and a molecular weight of 1507.88 g/mol. Its IUPAC name is (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid
• PubChem CID: 25034001
• Molecular Formula: C75H122N14O18
• Molecular Weight: 1507.88 g/mol
• Exact Mass: 1506.91
• IUPAC Name: (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C75H122N14O18/c1-18-43(14)59(71(102)88-62-46(17)107-75(106)58(42(12)13)84-63(94)48(20-3)78-66(97)51(37-47-28-22-21-23-29-47)80-68(99)55(39(6)7)81-70(101)60(44(15)19-2)86-73(62)104)85-64(95)49(30-25-35-76)79-67(98)52-31-26-36-89(52)74(105)57(41(10)11)83-69(100)56(40(8)9)82-72(103)61(45(16)90)87-65(96)50(33-34-54(92)93)77-53(91)32-24-27-38(4)5/h20-23,28-29,38-46,49-52,55-62,90H,18-19,24-27,30-37,76H2,1-17H3,(H,77,91)(H,78,97)(H,79,98)(H,80,99)(H,81,101)(H,82,103)(H,83,100)(H,84,94)(H,85,95)(H,86,104)(H,87,96)(H,88,102)(H,92,93)/b48-20-/t43-,44-,45+,46+,49-,50+,51-,52+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1
• InChIKey: MRSLXKVMWKOIMP-AORRQAMNSA-N
• XLogP: 1.05
• TPSA: 479.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.88
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid (CID 25034001) is (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)CCCC(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid?

The InChIKey is MRSLXKVMWKOIMP-AORRQAMNSA-N. The full InChI is InChI=1S/C75H122N14O18/c1-18-43(14)59(71(102)88-62-46(17)107-75(106)58(42(12)13)84-63(94)48(20-3)78-66(97)51(37-47-28-22-21-23-29-47)80-68(99)55(39(6)7)81-70(101)60(44(15)19-2)86-73(62)104)85-64(95)49(30-25-35-76)79-67(98)52-31-26-36-89(52)74(105)57(41(10)11)83-69(100)56(40(8)9)82-72(103)61(45(16)90)87-65(96)50(33-34-54(92)93)77-53(91)32-24-27-38(4)5/h20-23,28-29,38-46,49-52,55-62,90H,18-19,24-27,30-37,76H2,1-17H3,(H,77,91)(H,78,97)(H,79,98)(H,80,99)(H,81,101)(H,82,103)(H,83,100)(H,84,94)(H,85,95)(H,86,104)(H,87,96)(H,88,102)(H,92,93)/b48-20-/t43-,44-,45+,46+,49-,50+,51-,52+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1.

What are the key properties of (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid?

(4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid has a molecular weight of 1507.88 g/mol, XLogP of 1.05, 35 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 25034001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).