(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C30H41N9O6S3 — CID 51001189

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N4CCOCC4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C30H41N9O6S3/c31-29(32)33-9-2-5-25(28(41)42)36-27(40)26-24(8-16-46-26)37-48(43,44)23-4-1-3-20(17-23)34-18-21-19-47-30(35-21)39-10-6-22(7-11-39)38-12-14-45-15-13-38/h1,3-4,8,16-17,19,22,25,34,37H,2,5-7,9-15,18H2,(H,36,40)(H,41,42)(H4,31,32,33)/t25-/m0/s1
InChIKeyHNDHFAHIPWQDKH-VWLOTQADSA-N
MW719.92 g/mol
LogP2.16
Rot. Bonds15

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001189) has the molecular formula C30H41N9O6S3 and a molecular weight of 719.92 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001189
Molecular FormulaC30H41N9O6S3
Molecular Weight719.92 g/mol
Exact Mass719.23
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N4CCOCC4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C30H41N9O6S3/c31-29(32)33-9-2-5-25(28(41)42)36-27(40)26-24(8-16-46-26)37-48(43,44)23-4-1-3-20(17-23)34-18-21-19-47-30(35-21)39-10-6-22(7-11-39)38-12-14-45-15-13-38/h1,3-4,8,16-17,19,22,25,34,37H,2,5-7,9-15,18H2,(H,36,40)(H,41,42)(H4,31,32,33)/t25-/m0/s1
InChIKeyHNDHFAHIPWQDKH-VWLOTQADSA-N
XLogP2.16
TPSA217.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001189) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N4CCOCC4)CC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is HNDHFAHIPWQDKH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H41N9O6S3/c31-29(32)33-9-2-5-25(28(41)42)36-27(40)26-24(8-16-46-26)37-48(43,44)23-4-1-3-20(17-23)34-18-21-19-47-30(35-21)39-10-6-22(7-11-39)38-12-14-45-15-13-38/h1,3-4,8,16-17,19,22,25,34,37H,2,5-7,9-15,18H2,(H,36,40)(H,41,42)(H4,31,32,33)/t25-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 719.92 g/mol, XLogP of 2.16, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).