(3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

C46H59N13O12S — CID 11804130

About (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 11804130) has the molecular formula C46H59N13O12S and a molecular weight of 1018.12 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 11804130
• Molecular Formula: C46H59N13O12S
• Molecular Weight: 1018.12 g/mol
• Exact Mass: 1017.41
• IUPAC Name: (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1C[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)NC(=O)[C@H](Cc3ccc(O)cc3)N2C1=O
• InChI: InChI=1S/C46H59N13O12S/c47-28(19-37(61)62)38(63)53-29(8-4-14-51-46(48)49)39(64)55-31-20-36-59(44(31)69)35(17-25-10-12-27(60)13-11-25)42(67)57-33(22-72-36)40(65)54-30(18-26-21-50-23-52-26)43(68)58-15-5-9-34(58)41(66)56-32(45(70)71)16-24-6-2-1-3-7-24/h1-3,6-7,10-13,21,23,28-36,60H,4-5,8-9,14-20,22,47H2,(H,50,52)(H,53,63)(H,54,65)(H,55,64)(H,56,66)(H,57,67)(H,61,62)(H,70,71)(H4,48,49,51)/t28-,29-,30-,31-,32-,33-,34-,35-,36+/m0/s1
• InChIKey: SKGZKDXGODSHJI-LOGMTJCWSA-N
• XLogP: -2.83
• TPSA: 400.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.12
LogP ≤ 5	-2.83
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-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid (CID 11804130) is (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1C[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)NC(=O)[C@H](Cc3ccc(O)cc3)N2C1=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The InChIKey is SKGZKDXGODSHJI-LOGMTJCWSA-N. The full InChI is InChI=1S/C46H59N13O12S/c47-28(19-37(61)62)38(63)53-29(8-4-14-51-46(48)49)39(64)55-31-20-36-59(44(31)69)35(17-25-10-12-27(60)13-11-25)42(67)57-33(22-72-36)40(65)54-30(18-26-21-50-23-52-26)43(68)58-15-5-9-34(58)41(66)56-32(45(70)71)16-24-6-2-1-3-7-24/h1-3,6-7,10-13,21,23,28-36,60H,4-5,8-9,14-20,22,47H2,(H,50,52)(H,53,63)(H,54,65)(H,55,64)(H,56,66)(H,57,67)(H,61,62)(H,70,71)(H4,48,49,51)/t28-,29-,30-,31-,32-,33-,34-,35-,36+/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 1018.12 g/mol, XLogP of -2.83, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(3R,6S,9S,10aR)-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]-5,8-dioxo-3,4,6,9,10,10a-hexahydro-2H-pyrrolo[2,1-b][1,3,6]thiadiazocin-9-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 11804130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).