(3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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

C49H56N10O8S — CID 155528167

IUPAC(3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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)NC(CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
InChIInChI=1S/C49H56N10O8S/c1-27(60)58-26-30-11-3-2-9-28(30)21-38(58)46(64)57-36(18-19-43-55-34-12-5-7-15-41(34)68-43)48(66)59-37-14-6-4-10-29(37)22-39(59)47(65)56-35(13-8-20-53-49(51)52)45(63)54-32-16-17-33-31(23-42(50)61)24-44(62)67-40(33)25-32/h2-3,5,7,9,11-12,15-17,24-25,29,35-39H,4,6,8,10,13-14,18-23,26H2,1H3,(H2,50,61)(H,54,63)(H,56,65)(H,57,64)(H4,51,52,53)/t29?,35-,36?,37?,38-,39-/m0/s1
InChIKeyGUAUVZBKZYTPOC-OFIYEGMOSA-N
MW945.12 g/mol
LogP3.16
Rot. Bonds16

About (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 155528167) has the molecular formula C49H56N10O8S and a molecular weight of 945.12 g/mol. Its IUPAC name is (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 CID155528167
Molecular FormulaC49H56N10O8S
Molecular Weight945.12 g/mol
Exact Mass944.40
IUPAC Name(3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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)NC(CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
InChIInChI=1S/C49H56N10O8S/c1-27(60)58-26-30-11-3-2-9-28(30)21-38(58)46(64)57-36(18-19-43-55-34-12-5-7-15-41(34)68-43)48(66)59-37-14-6-4-10-29(37)22-39(59)47(65)56-35(13-8-20-53-49(51)52)45(63)54-32-16-17-33-31(23-42(50)61)24-44(62)67-40(33)25-32/h2-3,5,7,9,11-12,15-17,24-25,29,35-39H,4,6,8,10,13-14,18-23,26H2,1H3,(H2,50,61)(H,54,63)(H,56,65)(H,57,64)(H4,51,52,53)/t29?,35-,36?,37?,38-,39-/m0/s1
InChIKeyGUAUVZBKZYTPOC-OFIYEGMOSA-N
XLogP3.16
TPSA278.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.12
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 155528167) is (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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)NC(CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1.
What is the InChIKey of (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 GUAUVZBKZYTPOC-OFIYEGMOSA-N. The full InChI is InChI=1S/C49H56N10O8S/c1-27(60)58-26-30-11-3-2-9-28(30)21-38(58)46(64)57-36(18-19-43-55-34-12-5-7-15-41(34)68-43)48(66)59-37-14-6-4-10-29(37)22-39(59)47(65)56-35(13-8-20-53-49(51)52)45(63)54-32-16-17-33-31(23-42(50)61)24-44(62)67-40(33)25-32/h2-3,5,7,9,11-12,15-17,24-25,29,35-39H,4,6,8,10,13-14,18-23,26H2,1H3,(H2,50,61)(H,54,63)(H,56,65)(H,57,64)(H4,51,52,53)/t29?,35-,36?,37?,38-,39-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 945.12 g/mol, XLogP of 3.16, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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 155528167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).