(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C78H117N13O14 — CID 163196516

About (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 163196516) has the molecular formula C78H117N13O14 and a molecular weight of 1460.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 163196516
• Molecular Formula: C78H117N13O14
• Molecular Weight: 1460.87 g/mol
• Exact Mass: 1459.88
• IUPAC Name: (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C)C(C)C
• InChI: InChI=1S/C78H117N13O14/c1-41(2)36-56-68(94)84-62(45(9)10)76(102)90(20)58(38-51-32-26-23-27-33-51)74(100)88(18)57(39-52-40-80-54-35-29-28-34-53(52)54)69(95)82-60(43(5)6)71(97)81-55(37-50-30-24-22-25-31-50)67(93)86-64(47(13)14)78(104)105-49(16)65(87-72(98)61(44(7)8)83-70(96)59(79-17)42(3)4)77(103)91(21)66(48(15)92)73(99)85-63(46(11)12)75(101)89(56)19/h22-35,40-49,55-66,79-80,92H,36-39H2,1-21H3,(H,81,97)(H,82,95)(H,83,96)(H,84,94)(H,85,99)(H,86,93)(H,87,98)/t48-,49-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+/m1/s1
• InChIKey: YUBPHJKUPWZONP-PFGOVALVSA-N
• XLogP: 3.79
• TPSA: 359.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.87
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 163196516) is (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is YUBPHJKUPWZONP-PFGOVALVSA-N. The full InChI is InChI=1S/C78H117N13O14/c1-41(2)36-56-68(94)84-62(45(9)10)76(102)90(20)58(38-51-32-26-23-27-33-51)74(100)88(18)57(39-52-40-80-54-35-29-28-34-53(52)54)69(95)82-60(43(5)6)71(97)81-55(37-50-30-24-22-25-31-50)67(93)86-64(47(13)14)78(104)105-49(16)65(87-72(98)61(44(7)8)83-70(96)59(79-17)42(3)4)77(103)91(21)66(48(15)92)73(99)85-63(46(11)12)75(101)89(56)19/h22-35,40-49,55-66,79-80,92H,36-39H2,1-21H3,(H,81,97)(H,82,95)(H,83,96)(H,84,94)(H,85,99)(H,86,93)(H,87,98)/t48-,49-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 1460.87 g/mol, XLogP of 3.79, 20 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6,15-dibenzyl-27-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,18,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 163196516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).