3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid

C34H56N10O16 — CID 118055132

IUPAC3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid
SMILESCC(=O)C1CCC(=O)NCCCCC(N[C@@H](CO)C(=O)C(=O)C(CC(N)=O)NC(=O)[C@@H](NN)[C@@H](C)O)C(=O)NC(CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CO)C(=O)N1
InChIInChI=1S/C34H56N10O16/c1-15(48)17-6-8-25(51)37-10-4-3-5-18(38-21(12-45)29(55)28(54)20(11-24(35)50)41-34(60)27(44-36)16(2)49)30(56)42-23(14-47)33(59)40-19(7-9-26(52)53)31(57)43-22(13-46)32(58)39-17/h16-23,27,38,44-47,49H,3-14,36H2,1-2H3,(H2,35,50)(H,37,51)(H,39,58)(H,40,59)(H,41,60)(H,42,56)(H,43,57)(H,52,53)/t16-,17?,18?,19+,20?,21+,22?,23?,27+/m1/s1
InChIKeyQAPSOENUPROUIZ-BVBLIKNLSA-N
MW860.88 g/mol
LogP-8.53
Rot. Bonds18

About 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid

3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid (PubChem CID 118055132) has the molecular formula C34H56N10O16 and a molecular weight of 860.88 g/mol. Its IUPAC name is 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid
PubChem CID118055132
Molecular FormulaC34H56N10O16
Molecular Weight860.88 g/mol
Exact Mass860.39
IUPAC Name3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid
SMILESCC(=O)C1CCC(=O)NCCCCC(N[C@@H](CO)C(=O)C(=O)C(CC(N)=O)NC(=O)[C@@H](NN)[C@@H](C)O)C(=O)NC(CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CO)C(=O)N1
InChIInChI=1S/C34H56N10O16/c1-15(48)17-6-8-25(51)37-10-4-3-5-18(38-21(12-45)29(55)28(54)20(11-24(35)50)41-34(60)27(44-36)16(2)49)30(56)42-23(14-47)33(59)40-19(7-9-26(52)53)31(57)43-22(13-46)32(58)39-17/h16-23,27,38,44-47,49H,3-14,36H2,1-2H3,(H2,35,50)(H,37,51)(H,39,58)(H,40,59)(H,41,60)(H,42,56)(H,43,57)(H,52,53)/t16-,17?,18?,19+,20?,21+,22?,23?,27+/m1/s1
InChIKeyQAPSOENUPROUIZ-BVBLIKNLSA-N
XLogP-8.53
TPSA437.20 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.88
LogP ≤ 5-8.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid?
The IUPAC name of 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid (CID 118055132) is 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid.
What is the SMILES notation for 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid?
The canonical SMILES for 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid is CC(=O)C1CCC(=O)NCCCCC(N[C@@H](CO)C(=O)C(=O)C(CC(N)=O)NC(=O)[C@@H](NN)[C@@H](C)O)C(=O)NC(CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CO)C(=O)N1.
What is the InChIKey of 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid?
The InChIKey is QAPSOENUPROUIZ-BVBLIKNLSA-N. The full InChI is InChI=1S/C34H56N10O16/c1-15(48)17-6-8-25(51)37-10-4-3-5-18(38-21(12-45)29(55)28(54)20(11-24(35)50)41-34(60)27(44-36)16(2)49)30(56)42-23(14-47)33(59)40-19(7-9-26(52)53)31(57)43-22(13-46)32(58)39-17/h16-23,27,38,44-47,49H,3-14,36H2,1-2H3,(H2,35,50)(H,37,51)(H,39,58)(H,40,59)(H,41,60)(H,42,56)(H,43,57)(H,52,53)/t16-,17?,18?,19+,20?,21+,22?,23?,27+/m1/s1.
What are the key properties of 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid?
3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid has a molecular weight of 860.88 g/mol, XLogP of -8.53, 18 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-11-acetyl-20-[[(2S)-7-amino-5-[[(2S,3R)-2-hydrazinyl-3-hydroxybutanoyl]amino]-1-hydroxy-3,4,7-trioxoheptan-2-yl]amino]-2,8-bis(hydroxymethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-5-yl]propanoic acid is sourced from PubChem (CID 118055132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).