2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C29H41N7O5S — CID 23646586

IUPAC2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H41N7O5S/c30-29(31)32-14-6-11-20(25(39)27-35-19-10-4-5-13-23(19)42-27)34-26(40)22-12-7-15-36(22)28(41)21(33-17-24(37)38)16-18-8-2-1-3-9-18/h4-5,10,13,18,20-22,33H,1-3,6-9,11-12,14-17H2,(H,34,40)(H,37,38)(H4,30,31,32)/t20?,21-,22+/m1/s1
InChIKeyQZSLXLIHMHHPBJ-PDQYLBCOSA-N
MW599.76 g/mol
LogP2.02
Rot. Bonds14

About 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 23646586) has the molecular formula C29H41N7O5S and a molecular weight of 599.76 g/mol. Its IUPAC name is 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID23646586
Molecular FormulaC29H41N7O5S
Molecular Weight599.76 g/mol
Exact Mass599.29
IUPAC Name2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H41N7O5S/c30-29(31)32-14-6-11-20(25(39)27-35-19-10-4-5-13-23(19)42-27)34-26(40)22-12-7-15-36(22)28(41)21(33-17-24(37)38)16-18-8-2-1-3-9-18/h4-5,10,13,18,20-22,33H,1-3,6-9,11-12,14-17H2,(H,34,40)(H,37,38)(H4,30,31,32)/t20?,21-,22+/m1/s1
InChIKeyQZSLXLIHMHHPBJ-PDQYLBCOSA-N
XLogP2.02
TPSA193.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 23646586) is 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is QZSLXLIHMHHPBJ-PDQYLBCOSA-N. The full InChI is InChI=1S/C29H41N7O5S/c30-29(31)32-14-6-11-20(25(39)27-35-19-10-4-5-13-23(19)42-27)34-26(40)22-12-7-15-36(22)28(41)21(33-17-24(37)38)16-18-8-2-1-3-9-18/h4-5,10,13,18,20-22,33H,1-3,6-9,11-12,14-17H2,(H,34,40)(H,37,38)(H4,30,31,32)/t20?,21-,22+/m1/s1.
What are the key properties of 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 599.76 g/mol, XLogP of 2.02, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 23646586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).