2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid

C64H87N19O16S2 — CID 25078297

About 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid

2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 25078297) has the molecular formula C64H87N19O16S2 and a molecular weight of 1442.65 g/mol. Its IUPAC name is 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 25078297
• Molecular Formula: C64H87N19O16S2
• Molecular Weight: 1442.65 g/mol
• Exact Mass: 1441.60
• IUPAC Name: 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C64H87N19O16S2/c65-62(66)71-22-6-18-41(76-51(87)39-16-4-5-17-40(39)60(96)97)52(88)77-42(19-7-23-72-63(67)68)58(94)82-25-9-21-48(82)59(95)83-33-36(85)29-49(83)57(93)74-32-50(86)75-45(30-37-14-10-26-100-37)54(90)81-47(34-84)56(92)79-44(28-35-12-2-1-3-13-35)53(89)80-46(31-38-15-11-27-101-38)55(91)78-43(61(98)99)20-8-24-73-64(69)70/h1-5,10-17,26-27,36,41-49,84-85H,6-9,18-25,28-34H2,(H,74,93)(H,75,86)(H,76,87)(H,77,88)(H,78,91)(H,79,92)(H,80,89)(H,81,90)(H,96,97)(H,98,99)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,41-,42+,43+,44-,45+,46+,47+,48+,49+/m1/s1
• InChIKey: QQUJGGGLYFTMMH-PUMHRBGVSA-N
• XLogP: -4.45
• TPSA: 581.68 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.65
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid (CID 25078297) is 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The InChIKey is QQUJGGGLYFTMMH-PUMHRBGVSA-N. The full InChI is InChI=1S/C64H87N19O16S2/c65-62(66)71-22-6-18-41(76-51(87)39-16-4-5-17-40(39)60(96)97)52(88)77-42(19-7-23-72-63(67)68)58(94)82-25-9-21-48(82)59(95)83-33-36(85)29-49(83)57(93)74-32-50(86)75-45(30-37-14-10-26-100-37)54(90)81-47(34-84)56(92)79-44(28-35-12-2-1-3-13-35)53(89)80-46(31-38-15-11-27-101-38)55(91)78-43(61(98)99)20-8-24-73-64(69)70/h1-5,10-17,26-27,36,41-49,84-85H,6-9,18-25,28-34H2,(H,74,93)(H,75,86)(H,76,87)(H,77,88)(H,78,91)(H,79,92)(H,80,89)(H,81,90)(H,96,97)(H,98,99)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,41-,42+,43+,44-,45+,46+,47+,48+,49+/m1/s1.

What are the key properties of 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid?

2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 1442.65 g/mol, XLogP of -4.45, 39 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 25078297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).