2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C42H52N12O10S — CID 58803314

IUPAC2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@H](CCCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C42H52N12O10S/c55-35-25-48-38(59)29(13-8-18-44-42-45-19-20-46-42)51-39(60)30(52-40(61)31(21-26-9-2-1-3-10-26)53-41(62)32(50-35)22-36(56)57)12-6-7-17-43-37(58)28-15-16-34(47-23-28)54-49-24-27-11-4-5-14-33(27)65(63)64/h1-5,9-11,14-16,23-24,29-32H,6-8,12-13,17-22,25H2,(H,43,58)(H,47,54)(H,48,59)(H,50,55)(H,51,60)(H,52,61)(H,53,62)(H,56,57)(H,63,64)(H2,44,45,46)/b49-24+/t29-,30-,31+,32-/m0/s1
InChIKeyZOYKLTRGGJJDKU-HXJYIXCVSA-N
MW917.02 g/mol
LogP-0.88
Rot. Bonds18

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 58803314) has the molecular formula C42H52N12O10S and a molecular weight of 917.02 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID58803314
Molecular FormulaC42H52N12O10S
Molecular Weight917.02 g/mol
Exact Mass916.37
IUPAC Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@H](CCCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C42H52N12O10S/c55-35-25-48-38(59)29(13-8-18-44-42-45-19-20-46-42)51-39(60)30(52-40(61)31(21-26-9-2-1-3-10-26)53-41(62)32(50-35)22-36(56)57)12-6-7-17-43-37(58)28-15-16-34(47-23-28)54-49-24-27-11-4-5-14-33(27)65(63)64/h1-5,9-11,14-16,23-24,29-32H,6-8,12-13,17-22,25H2,(H,43,58)(H,47,54)(H,48,59)(H,50,55)(H,51,60)(H,52,61)(H,53,62)(H,56,57)(H,63,64)(H2,44,45,46)/b49-24+/t29-,30-,31+,32-/m0/s1
InChIKeyZOYKLTRGGJJDKU-HXJYIXCVSA-N
XLogP-0.88
TPSA322.90 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.02
LogP ≤ 5-0.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 58803314) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC2=NCCN2)NC(=O)[C@H](CCCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is ZOYKLTRGGJJDKU-HXJYIXCVSA-N. The full InChI is InChI=1S/C42H52N12O10S/c55-35-25-48-38(59)29(13-8-18-44-42-45-19-20-46-42)51-39(60)30(52-40(61)31(21-26-9-2-1-3-10-26)53-41(62)32(50-35)22-36(56)57)12-6-7-17-43-37(58)28-15-16-34(47-23-28)54-49-24-27-11-4-5-14-33(27)65(63)64/h1-5,9-11,14-16,23-24,29-32H,6-8,12-13,17-22,25H2,(H,43,58)(H,47,54)(H,48,59)(H,50,55)(H,51,60)(H,52,61)(H,53,62)(H,56,57)(H,63,64)(H2,44,45,46)/b49-24+/t29-,30-,31+,32-/m0/s1.
What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 917.02 g/mol, XLogP of -0.88, 18 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfinophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 58803314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).