4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C62H71N7O13 — CID 57393209

IUPAC4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C62H71N7O13/c1-36(2)30-49-58(75)68-54(37(3)4)60(77)69(5)50(31-38-16-8-6-9-17-38)59(76)66-48(56(73)65-47(57(74)67-49)20-13-15-29-64-62(80)81-35-39-18-10-7-11-19-39)21-12-14-28-63-55(72)40-22-25-43(61(78)79)46(32-40)53-44-26-23-41(70)33-51(44)82-52-34-42(71)24-27-45(52)53/h6-11,16-19,22-27,32-34,36-37,47-50,54,70H,12-15,20-21,28-31,35H2,1-5H3,(H,63,72)(H,64,80)(H,65,73)(H,66,76)(H,67,74)(H,68,75)(H,78,79)/t47-,48-,49-,50+,54-/m0/s1
InChIKeyVWHKQVPGTHATAT-QKZDMYQASA-N
MW1122.29 g/mol
LogP6.69
Rot. Bonds20

About 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 57393209) has the molecular formula C62H71N7O13 and a molecular weight of 1122.29 g/mol. Its IUPAC name is 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID57393209
Molecular FormulaC62H71N7O13
Molecular Weight1122.29 g/mol
Exact Mass1121.51
IUPAC Name4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C62H71N7O13/c1-36(2)30-49-58(75)68-54(37(3)4)60(77)69(5)50(31-38-16-8-6-9-17-38)59(76)66-48(56(73)65-47(57(74)67-49)20-13-15-29-64-62(80)81-35-39-18-10-7-11-19-39)21-12-14-28-63-55(72)40-22-25-43(61(78)79)46(32-40)53-44-26-23-41(70)33-51(44)82-52-34-42(71)24-27-45(52)53/h6-11,16-19,22-27,32-34,36-37,47-50,54,70H,12-15,20-21,28-31,35H2,1-5H3,(H,63,72)(H,64,80)(H,65,73)(H,66,76)(H,67,74)(H,68,75)(H,78,79)/t47-,48-,49-,50+,54-/m0/s1
InChIKeyVWHKQVPGTHATAT-QKZDMYQASA-N
XLogP6.69
TPSA291.88 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.29
LogP ≤ 56.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 57393209) is 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VWHKQVPGTHATAT-QKZDMYQASA-N. The full InChI is InChI=1S/C62H71N7O13/c1-36(2)30-49-58(75)68-54(37(3)4)60(77)69(5)50(31-38-16-8-6-9-17-38)59(76)66-48(56(73)65-47(57(74)67-49)20-13-15-29-64-62(80)81-35-39-18-10-7-11-19-39)21-12-14-28-63-55(72)40-22-25-43(61(78)79)46(32-40)53-44-26-23-41(70)33-51(44)82-52-34-42(71)24-27-45(52)53/h6-11,16-19,22-27,32-34,36-37,47-50,54,70H,12-15,20-21,28-31,35H2,1-5H3,(H,63,72)(H,64,80)(H,65,73)(H,66,76)(H,67,74)(H,68,75)(H,78,79)/t47-,48-,49-,50+,54-/m0/s1.
What are the key properties of 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1122.29 g/mol, XLogP of 6.69, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,5S,8S,11S,14R)-14-benzyl-13-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-[4-(phenylmethoxycarbonylamino)butyl]-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 57393209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).