(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide

C40H63N7O7 — CID 46849014

IUPAC(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)CCCNC1=O
InChIInChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKeyYBIGNOKMKPRNRS-WEDOBBKMSA-N
MW753.99 g/mol
LogP2.05
Rot. Bonds11

About (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide

(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide (PubChem CID 46849014) has the molecular formula C40H63N7O7 and a molecular weight of 753.99 g/mol. Its IUPAC name is (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide
PubChem CID46849014
Molecular FormulaC40H63N7O7
Molecular Weight753.99 g/mol
Exact Mass753.48
IUPAC Name(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)CCCNC1=O
InChIInChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKeyYBIGNOKMKPRNRS-WEDOBBKMSA-N
XLogP2.05
TPSA186.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.99
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide with MolForge

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Related Compounds

(2S)-2-acetamido-N-[(3S,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 44609579
(2S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 46849016
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-N-[(10S,19S,26S)-10,26-dibenzyl-19-[[(2S)-2-(methylamino)propanoyl]amino]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24,27-hexazatricyclo[27.3.0.013,17]dotriacontan-3-yl]-2-(methylamino)propanamide
CID 135216822
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
2-(1,3-benzodioxol-5-yl)-N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]acetamide
CID 135115542
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-chloro-2-methoxybenzamide
CID 135112854
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide (CID 46849014) is (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)CCCNC1=O.
What is the InChIKey of (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide?
The InChIKey is YBIGNOKMKPRNRS-WEDOBBKMSA-N. The full InChI is InChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,26-,29-,30+,31-,32-,33-,34-/m0/s1.
What are the key properties of (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide?
(2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide has a molecular weight of 753.99 g/mol, XLogP of 2.05, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide is sourced from PubChem (CID 46849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).