(3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

C49H65N13O12S — CID 11491641

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 11491641) has the molecular formula C49H65N13O12S and a molecular weight of 1060.20 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 11491641
• Molecular Formula: C49H65N13O12S
• Molecular Weight: 1060.20 g/mol
• Exact Mass: 1059.46
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@]1(Cc2ccc(O)cc2)C[C@@H]2SC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O
• InChI: InChI=1S/C49H65N13O12S/c1-26(2)39(59-41(67)32(10-6-16-54-48(51)52)56-40(66)31(50)20-38(64)65)44(70)60-49(21-28-12-14-30(63)15-13-28)22-37-62(47(49)74)36(24-75-37)43(69)57-33(19-29-23-53-25-55-29)45(71)61-17-7-11-35(61)42(68)58-34(46(72)73)18-27-8-4-3-5-9-27/h3-5,8-9,12-15,23,25-26,31-37,39,63H,6-7,10-11,16-22,24,50H2,1-2H3,(H,53,55)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,64,65)(H,72,73)(H4,51,52,54)/t31-,32-,33-,34-,35-,36-,37-,39-,49+/m0/s1
• InChIKey: BLCMGKPEQFFKCW-FFDCVCQMSA-N
• XLogP: -1.80
• TPSA: 400.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.20
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid (CID 11491641) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@]1(Cc2ccc(O)cc2)C[C@@H]2SC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The InChIKey is BLCMGKPEQFFKCW-FFDCVCQMSA-N. The full InChI is InChI=1S/C49H65N13O12S/c1-26(2)39(59-41(67)32(10-6-16-54-48(51)52)56-40(66)31(50)20-38(64)65)44(70)60-49(21-28-12-14-30(63)15-13-28)22-37-62(47(49)74)36(24-75-37)43(69)57-33(19-29-23-53-25-55-29)45(71)61-17-7-11-35(61)42(68)58-34(46(72)73)18-27-8-4-3-5-9-27/h3-5,8-9,12-15,23,25-26,31-37,39,63H,6-7,10-11,16-22,24,50H2,1-2H3,(H,53,55)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,64,65)(H,72,73)(H4,51,52,54)/t31-,32-,33-,34-,35-,36-,37-,39-,49+/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 1060.20 g/mol, XLogP of -1.80, 25 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(3R,6R,7aS)-3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 11491641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).