(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid

C27H29Cl2N7O6S2 — CID 138636820

IUPAC(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(C(CSO)CC(SO)c2ccc3cn[nH]c3c2)cc1Cl)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C27H29Cl2N7O6S2/c28-19-5-16(17(12-43-41)8-23(44-42)14-1-2-15-9-33-35-21(15)7-14)6-20(29)24(19)25(38)34-22(26(39)40)10-31-27(32-13-30)36-4-3-18(37)11-36/h1-2,5-7,9,17-18,22-23,37,41-42H,3-4,8,10-12H2,(H,31,32)(H,33,35)(H,34,38)(H,39,40)/t17?,18-,22-,23?/m0/s1
InChIKeyPWDLAAAZHNEQLN-KGXOAGMISA-N
MW682.61 g/mol
LogP4.17
Rot. Bonds12

About (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid

(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid (PubChem CID 138636820) has the molecular formula C27H29Cl2N7O6S2 and a molecular weight of 682.61 g/mol. Its IUPAC name is (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
PubChem CID138636820
Molecular FormulaC27H29Cl2N7O6S2
Molecular Weight682.61 g/mol
Exact Mass681.10
IUPAC Name(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(C(CSO)CC(SO)c2ccc3cn[nH]c3c2)cc1Cl)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C27H29Cl2N7O6S2/c28-19-5-16(17(12-43-41)8-23(44-42)14-1-2-15-9-33-35-21(15)7-14)6-20(29)24(19)25(38)34-22(26(39)40)10-31-27(32-13-30)36-4-3-18(37)11-36/h1-2,5-7,9,17-18,22-23,37,41-42H,3-4,8,10-12H2,(H,31,32)(H,33,35)(H,34,38)(H,39,40)/t17?,18-,22-,23?/m0/s1
InChIKeyPWDLAAAZHNEQLN-KGXOAGMISA-N
XLogP4.17
TPSA207.19 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.61
LogP ≤ 54.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid (CID 138636820) is (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(C(CSO)CC(SO)c2ccc3cn[nH]c3c2)cc1Cl)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The InChIKey is PWDLAAAZHNEQLN-KGXOAGMISA-N. The full InChI is InChI=1S/C27H29Cl2N7O6S2/c28-19-5-16(17(12-43-41)8-23(44-42)14-1-2-15-9-33-35-21(15)7-14)6-20(29)24(19)25(38)34-22(26(39)40)10-31-27(32-13-30)36-4-3-18(37)11-36/h1-2,5-7,9,17-18,22-23,37,41-42H,3-4,8,10-12H2,(H,31,32)(H,33,35)(H,34,38)(H,39,40)/t17?,18-,22-,23?/m0/s1.
What are the key properties of (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
(2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid has a molecular weight of 682.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1,4-bis(hydroxysulfanyl)-4-(1H-indazol-6-yl)butan-2-yl]-2,6-dichlorobenzoyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid is sourced from PubChem (CID 138636820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).