(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide

C50H65N7O12S2 — CID 71716467

IUPAC(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C50H65N7O12S2/c1-6-29(2)41-48(66)53-36(23-25-70-5)50(68)71-28-39(47(65)51-30(3)44(62)54-37(45(63)56-41)26-32-14-9-7-10-15-32)55-49(67)42(31(4)59)57-46(64)38(27-58)52-40(60)18-13-24-69-35-21-19-34(20-22-35)43(61)33-16-11-8-12-17-33/h7-12,14-17,19-22,29-31,36-39,41-42,58-59H,6,13,18,23-28H2,1-5H3,(H,51,65)(H,52,60)(H,53,66)(H,54,62)(H,55,67)(H,56,63)(H,57,64)/t29-,30-,31+,36-,37-,38-,39-,41-,42-/m0/s1
InChIKeySXTGIQPZHCJWLD-LKJMPOHCSA-N
MW1020.24 g/mol
LogP1.18
Rot. Bonds21

About (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide

(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide (PubChem CID 71716467) has the molecular formula C50H65N7O12S2 and a molecular weight of 1020.24 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
PubChem CID71716467
Molecular FormulaC50H65N7O12S2
Molecular Weight1020.24 g/mol
Exact Mass1019.41
IUPAC Name(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C50H65N7O12S2/c1-6-29(2)41-48(66)53-36(23-25-70-5)50(68)71-28-39(47(65)51-30(3)44(62)54-37(45(63)56-41)26-32-14-9-7-10-15-32)55-49(67)42(31(4)59)57-46(64)38(27-58)52-40(60)18-13-24-69-35-21-19-34(20-22-35)43(61)33-16-11-8-12-17-33/h7-12,14-17,19-22,29-31,36-39,41-42,58-59H,6,13,18,23-28H2,1-5H3,(H,51,65)(H,52,60)(H,53,66)(H,54,62)(H,55,67)(H,56,63)(H,57,64)/t29-,30-,31+,36-,37-,38-,39-,41-,42-/m0/s1
InChIKeySXTGIQPZHCJWLD-LKJMPOHCSA-N
XLogP1.18
TPSA287.53 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.24
LogP ≤ 51.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide (CID 71716467) is (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide?
The InChIKey is SXTGIQPZHCJWLD-LKJMPOHCSA-N. The full InChI is InChI=1S/C50H65N7O12S2/c1-6-29(2)41-48(66)53-36(23-25-70-5)50(68)71-28-39(47(65)51-30(3)44(62)54-37(45(63)56-41)26-32-14-9-7-10-15-32)55-49(67)42(31(4)59)57-46(64)38(27-58)52-40(60)18-13-24-69-35-21-19-34(20-22-35)43(61)33-16-11-8-12-17-33/h7-12,14-17,19-22,29-31,36-39,41-42,58-59H,6,13,18,23-28H2,1-5H3,(H,51,65)(H,52,60)(H,53,66)(H,54,62)(H,55,67)(H,56,63)(H,57,64)/t29-,30-,31+,36-,37-,38-,39-,41-,42-/m0/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide?
(2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide has a molecular weight of 1020.24 g/mol, XLogP of 1.18, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[4-(4-benzoylphenoxy)butanoylamino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-methyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide is sourced from PubChem (CID 71716467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).