(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide

C32H48N8O5 — CID 118716326

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)CC(NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Nc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C32H48N8O5/c1-21(2)19-26(27(41)20-28(42)35-18-16-23-11-6-4-7-12-23)39-29(43)22(3)37-30(44)25(15-10-17-36-31(33)34)40-32(45)38-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-27,41H,10,15-20H2,1-3H3,(H,35,42)(H,37,44)(H,39,43)(H4,33,34,36)(H2,38,40,45)/t22-,25-,26?,27-/m0/s1
InChIKeyGHHSBDUNWATBEB-ZDNCQAEVSA-N
MW624.79 g/mol
LogP1.38
Rot. Bonds18

About (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide

(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide (PubChem CID 118716326) has the molecular formula C32H48N8O5 and a molecular weight of 624.79 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
PubChem CID118716326
Molecular FormulaC32H48N8O5
Molecular Weight624.79 g/mol
Exact Mass624.37
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide
SMILESCC(C)CC(NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Nc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C32H48N8O5/c1-21(2)19-26(27(41)20-28(42)35-18-16-23-11-6-4-7-12-23)39-29(43)22(3)37-30(44)25(15-10-17-36-31(33)34)40-32(45)38-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-27,41H,10,15-20H2,1-3H3,(H,35,42)(H,37,44)(H,39,43)(H4,33,34,36)(H2,38,40,45)/t22-,25-,26?,27-/m0/s1
InChIKeyGHHSBDUNWATBEB-ZDNCQAEVSA-N
XLogP1.38
TPSA213.06 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 51.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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 (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide (CID 118716326) is (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is CC(C)CC(NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Nc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
The InChIKey is GHHSBDUNWATBEB-ZDNCQAEVSA-N. The full InChI is InChI=1S/C32H48N8O5/c1-21(2)19-26(27(41)20-28(42)35-18-16-23-11-6-4-7-12-23)39-29(43)22(3)37-30(44)25(15-10-17-36-31(33)34)40-32(45)38-24-13-8-5-9-14-24/h4-9,11-14,21-22,25-27,41H,10,15-20H2,1-3H3,(H,35,42)(H,37,44)(H,39,43)(H4,33,34,36)(H2,38,40,45)/t22-,25-,26?,27-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide has a molecular weight of 624.79 g/mol, XLogP of 1.38, 18 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-N-(2-phenylethyl)heptanamide is sourced from PubChem (CID 118716326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).