(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C75H126N14O16 — CID 25033639

About (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25033639) has the molecular formula C75H126N14O16 and a molecular weight of 1479.91 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25033639
• Molecular Formula: C75H126N14O16
• Molecular Weight: 1479.91 g/mol
• Exact Mass: 1478.95
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C75H126N14O16/c1-21-44(15)58(69(99)86-61-47(18)105-73(103)57(43(13)14)87-74(104)75(19,20)88-63(93)50(37-48-30-24-23-25-31-48)78-65(95)54(40(7)8)80-68(98)59(45(16)22-2)84-71(61)101)83-62(92)49(32-27-35-76)77-64(94)51-33-28-36-89(51)72(102)56(42(11)12)82-67(97)55(41(9)10)81-70(100)60(46(17)90)85-66(96)53(39(5)6)79-52(91)34-26-29-38(3)4/h23-25,30-31,38-47,49-51,53-61,90H,21-22,26-29,32-37,76H2,1-20H3,(H,77,94)(H,78,95)(H,79,91)(H,80,98)(H,81,100)(H,82,97)(H,83,92)(H,84,101)(H,85,96)(H,86,99)(H,87,104)(H,88,93)/t44-,45-,46+,47+,49-,50-,51+,53+,54+,55-,56+,57-,58+,59+,60-,61+/m0/s1
• InChIKey: SHZOVASZQLGEGA-ZWAXXILZSA-N
• XLogP: 1.71
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.91
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 25033639) is (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SHZOVASZQLGEGA-ZWAXXILZSA-N. The full InChI is InChI=1S/C75H126N14O16/c1-21-44(15)58(69(99)86-61-47(18)105-73(103)57(43(13)14)87-74(104)75(19,20)88-63(93)50(37-48-30-24-23-25-31-48)78-65(95)54(40(7)8)80-68(98)59(45(16)22-2)84-71(61)101)83-62(92)49(32-27-35-76)77-64(94)51-33-28-36-89(51)72(102)56(42(11)12)82-67(97)55(41(9)10)81-70(100)60(46(17)90)85-66(96)53(39(5)6)79-52(91)34-26-29-38(3)4/h23-25,30-31,38-47,49-51,53-61,90H,21-22,26-29,32-37,76H2,1-20H3,(H,77,94)(H,78,95)(H,79,91)(H,80,98)(H,81,100)(H,82,97)(H,83,92)(H,84,101)(H,85,96)(H,86,99)(H,87,104)(H,88,93)/t44-,45-,46+,47+,49-,50-,51+,53+,54+,55-,56+,57-,58+,59+,60-,61+/m0/s1.

What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1479.91 g/mol, XLogP of 1.71, 33 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-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]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25033639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).