cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide

C36H58N6O8 — CID 23644698

IUPACcis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C36H58N6O8/c1-21(2)17-26(28(43)18-24(7)32(45)41-30(22(3)4)34(47)38-20-25-13-9-8-10-14-25)39-33(46)27-19-29(44)37-15-11-12-16-50-36(49)42-31(23(5)6)35(48)40-27/h8-10,13-14,21-24,26-28,30-31,43H,11-12,15-20H2,1-7H3,(H,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t24-,26+,27+,28+,30+,31+/m1/s1
InChIKeySBTVOHZKRIRQRZ-NZAUFOHTSA-N
MW702.89 g/mol
LogP1.90
Rot. Bonds14

About cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide

cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide (PubChem CID 23644698) has the molecular formula C36H58N6O8 and a molecular weight of 702.89 g/mol. Its IUPAC name is cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide.

Molecular Properties

Compound Namecis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide
PubChem CID23644698
Molecular FormulaC36H58N6O8
Molecular Weight702.89 g/mol
Exact Mass702.43
IUPAC Namecis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C36H58N6O8/c1-21(2)17-26(28(43)18-24(7)32(45)41-30(22(3)4)34(47)38-20-25-13-9-8-10-14-25)39-33(46)27-19-29(44)37-15-11-12-16-50-36(49)42-31(23(5)6)35(48)40-27/h8-10,13-14,21-24,26-28,30-31,43H,11-12,15-20H2,1-7H3,(H,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t24-,26+,27+,28+,30+,31+/m1/s1
InChIKeySBTVOHZKRIRQRZ-NZAUFOHTSA-N
XLogP1.90
TPSA204.06 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide?
The IUPAC name of cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide (CID 23644698) is cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide.
What is the SMILES notation for cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide?
The canonical SMILES for cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide?
The InChIKey is SBTVOHZKRIRQRZ-NZAUFOHTSA-N. The full InChI is InChI=1S/C36H58N6O8/c1-21(2)17-26(28(43)18-24(7)32(45)41-30(22(3)4)34(47)38-20-25-13-9-8-10-14-25)39-33(46)27-19-29(44)37-15-11-12-16-50-36(49)42-31(23(5)6)35(48)40-27/h8-10,13-14,21-24,26-28,30-31,43H,11-12,15-20H2,1-7H3,(H,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t24-,26+,27+,28+,30+,31+/m1/s1.
What are the key properties of cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide?
cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide has a molecular weight of 702.89 g/mol, XLogP of 1.90, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradecane-7-carboxamide is sourced from PubChem (CID 23644698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).