2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C28H38BrN9O7 — CID 162676274

IUPAC2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3cc(Br)ccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C28H38BrN9O7/c1-13(2)23-27(45)36-17(4-3-7-32-28(30)31)24(42)34-12-21(39)35-20(10-22(40)41)25(43)37-19(26(44)38-23)8-14-11-33-18-9-15(29)5-6-16(14)18/h5-6,9,11,13,17,19-20,23,33H,3-4,7-8,10,12H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H4,30,31,32)/t17-,19+,20-,23-/m0/s1
InChIKeyPWDSDBVBKCIRHN-USKVXJDGSA-N
MW692.57 g/mol
LogP-1.27
Rot. Bonds9

About 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 162676274) has the molecular formula C28H38BrN9O7 and a molecular weight of 692.57 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID162676274
Molecular FormulaC28H38BrN9O7
Molecular Weight692.57 g/mol
Exact Mass691.21
IUPAC Name2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3cc(Br)ccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C28H38BrN9O7/c1-13(2)23-27(45)36-17(4-3-7-32-28(30)31)24(42)34-12-21(39)35-20(10-22(40)41)25(43)37-19(26(44)38-23)8-14-11-33-18-9-15(29)5-6-16(14)18/h5-6,9,11,13,17,19-20,23,33H,3-4,7-8,10,12H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H4,30,31,32)/t17-,19+,20-,23-/m0/s1
InChIKeyPWDSDBVBKCIRHN-USKVXJDGSA-N
XLogP-1.27
TPSA262.99 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.57
LogP ≤ 5-1.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 162676274) is 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3cc(Br)ccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is PWDSDBVBKCIRHN-USKVXJDGSA-N. The full InChI is InChI=1S/C28H38BrN9O7/c1-13(2)23-27(45)36-17(4-3-7-32-28(30)31)24(42)34-12-21(39)35-20(10-22(40)41)25(43)37-19(26(44)38-23)8-14-11-33-18-9-15(29)5-6-16(14)18/h5-6,9,11,13,17,19-20,23,33H,3-4,7-8,10,12H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H4,30,31,32)/t17-,19+,20-,23-/m0/s1.
What are the key properties of 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 692.57 g/mol, XLogP of -1.27, 9 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,11S)-5-[(6-bromo-1H-indol-3-yl)methyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 162676274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).