(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C53H56N10O8S — CID 155535312

IUPAC(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
InChIInChI=1S/C53H56N10O8S/c1-29(64)62-28-33-10-3-2-8-31(33)23-42(62)50(68)60-39(20-21-47-59-38-11-5-7-13-45(38)72-47)52(70)63-41-12-6-4-9-32(41)24-43(63)51(69)61-40(22-30-14-16-35(17-15-30)58-53(55)56)49(67)57-36-18-19-37-34(25-46(54)65)26-48(66)71-44(37)27-36/h2-3,5,7-8,10-11,13-19,26-27,32,39-43H,4,6,9,12,20-25,28H2,1H3,(H2,54,65)(H,57,67)(H,60,68)(H,61,69)(H4,55,56,58)/t32?,39-,40-,41?,42-,43-/m0/s1
InChIKeyZDAWCZVBBDEMIQ-CVRFGVCTSA-N
MW993.16 g/mol
LogP4.25
Rot. Bonds15

About (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155535312) has the molecular formula C53H56N10O8S and a molecular weight of 993.16 g/mol. Its IUPAC name is (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID155535312
Molecular FormulaC53H56N10O8S
Molecular Weight993.16 g/mol
Exact Mass992.40
IUPAC Name(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
InChIInChI=1S/C53H56N10O8S/c1-29(64)62-28-33-10-3-2-8-31(33)23-42(62)50(68)60-39(20-21-47-59-38-11-5-7-13-45(38)72-47)52(70)63-41-12-6-4-9-32(41)24-43(63)51(69)61-40(22-30-14-16-35(17-15-30)58-53(55)56)49(67)57-36-18-19-37-34(25-46(54)65)26-48(66)71-44(37)27-36/h2-3,5,7-8,10-11,13-19,26-27,32,39-43H,4,6,9,12,20-25,28H2,1H3,(H2,54,65)(H,57,67)(H,60,68)(H,61,69)(H4,55,56,58)/t32?,39-,40-,41?,42-,43-/m0/s1
InChIKeyZDAWCZVBBDEMIQ-CVRFGVCTSA-N
XLogP4.25
TPSA278.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.16
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155535312) is (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1.
What is the InChIKey of (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZDAWCZVBBDEMIQ-CVRFGVCTSA-N. The full InChI is InChI=1S/C53H56N10O8S/c1-29(64)62-28-33-10-3-2-8-31(33)23-42(62)50(68)60-39(20-21-47-59-38-11-5-7-13-45(38)72-47)52(70)63-41-12-6-4-9-32(41)24-43(63)51(69)61-40(22-30-14-16-35(17-15-30)58-53(55)56)49(67)57-36-18-19-37-34(25-46(54)65)26-48(66)71-44(37)27-36/h2-3,5,7-8,10-11,13-19,26-27,32,39-43H,4,6,9,12,20-25,28H2,1H3,(H2,54,65)(H,57,67)(H,60,68)(H,61,69)(H4,55,56,58)/t32?,39-,40-,41?,42-,43-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 993.16 g/mol, XLogP of 4.25, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155535312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).