(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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

C80H118N14O14 — CID 166630633

IUPAC(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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
SMILESCN[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](Cc2c[nH]c3ccccc23)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
InChIInChI=1S/C80H118N14O14/c1-41(2)35-58-70(97)87-64(45(9)10)78(105)93(20)60(38-52-40-83-56-34-28-26-32-54(52)56)76(103)91(18)59(37-51-39-82-55-33-27-25-31-53(51)55)71(98)85-62(43(5)6)73(100)84-57(36-50-29-23-22-24-30-50)69(96)89-66(47(13)14)80(107)108-49(16)67(90-74(101)63(44(7)8)86-72(99)61(81-17)42(3)4)79(106)94(21)68(48(15)95)75(102)88-65(46(11)12)77(104)92(58)19/h22-34,39-49,57-68,81-83,95H,35-38H2,1-21H3,(H,84,100)(H,85,98)(H,86,99)(H,87,97)(H,88,102)(H,89,96)(H,90,101)/t48-,49-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1
InChIKeyOXFGSBOTEZPIEA-ZIYCWDRSSA-N
MW1499.91 g/mol
LogP4.27
Rot. Bonds20

About (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 166630633) has the molecular formula C80H118N14O14 and a molecular weight of 1499.91 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 CID166630633
Molecular FormulaC80H118N14O14
Molecular Weight1499.91 g/mol
Exact Mass1498.90
IUPAC Name(2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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
SMILESCN[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](Cc2c[nH]c3ccccc23)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
InChIInChI=1S/C80H118N14O14/c1-41(2)35-58-70(97)87-64(45(9)10)78(105)93(20)60(38-52-40-83-56-34-28-26-32-54(52)56)76(103)91(18)59(37-51-39-82-55-33-27-25-31-53(51)55)71(98)85-62(43(5)6)73(100)84-57(36-50-29-23-22-24-30-50)69(96)89-66(47(13)14)80(107)108-49(16)67(90-74(101)63(44(7)8)86-72(99)61(81-17)42(3)4)79(106)94(21)68(48(15)95)75(102)88-65(46(11)12)77(104)92(58)19/h22-34,39-49,57-68,81-83,95H,35-38H2,1-21H3,(H,84,100)(H,85,98)(H,86,99)(H,87,97)(H,88,102)(H,89,96)(H,90,101)/t48-,49-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1
InChIKeyOXFGSBOTEZPIEA-ZIYCWDRSSA-N
XLogP4.27
TPSA375.08 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.91
LogP ≤ 54.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 with MolForge

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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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 166630633) is (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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](Cc2c[nH]c3ccccc23)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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 OXFGSBOTEZPIEA-ZIYCWDRSSA-N. The full InChI is InChI=1S/C80H118N14O14/c1-41(2)35-58-70(97)87-64(45(9)10)78(105)93(20)60(38-52-40-83-56-34-28-26-32-54(52)56)76(103)91(18)59(37-51-39-82-55-33-27-25-31-53(51)55)71(98)85-62(43(5)6)73(100)84-57(36-50-29-23-22-24-30-50)69(96)89-66(47(13)14)80(107)108-49(16)67(90-74(101)63(44(7)8)86-72(99)61(81-17)42(3)4)79(106)94(21)68(48(15)95)75(102)88-65(46(11)12)77(104)92(58)19/h22-34,39-49,57-68,81-83,95H,35-38H2,1-21H3,(H,84,100)(H,85,98)(H,86,99)(H,87,97)(H,88,102)(H,89,96)(H,90,101)/t48-,49-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 1499.91 g/mol, XLogP of 4.27, 20 rotatable bonds, 11 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-benzyl-27-[(1R)-1-hydroxyethyl]-12,15-bis(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 166630633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).