(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C49H75N15O11S — CID 10328793

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10328793) has the molecular formula C49H75N15O11S and a molecular weight of 1086.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10328793
• Molecular Formula: C49H75N15O11S
• Molecular Weight: 1086.32 g/mol
• Exact Mass: 1085.57
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: [3H]c1ccc(C[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN[C@@H](CCCN=C(N)N)C(=O)O)Cc2ccc(OC)c([3H])c2)s1
• InChI: InChI=1S/C49H75N15O11S/c1-75-31-16-14-29(15-17-31)24-30(26-57-34(47(73)74)10-3-19-56-49(53)54)59-43(69)38-12-5-20-62(38)45(71)36(28-65)61-41(67)35(25-32-8-7-23-76-32)60-40(66)27-58-42(68)37-11-4-21-63(37)46(72)39-13-6-22-64(39)44(70)33(50)9-2-18-55-48(51)52/h7-8,14-17,23,30,33-39,57,65H,2-6,9-13,18-22,24-28,50H2,1H3,(H,58,68)(H,59,69)(H,60,66)(H,61,67)(H,73,74)(H4,51,52,55)(H4,53,54,56)/t30-,33-,34-,35-,36-,37-,38-,39-/m0/s1/i16T,23T
• InChIKey: FLMJIMOZOXHYHO-QZFGXSJWSA-N
• XLogP: -3.44
• TPSA: 410.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.32
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10328793) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid is [3H]c1ccc(C[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CN[C@@H](CCCN=C(N)N)C(=O)O)Cc2ccc(OC)c([3H])c2)s1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FLMJIMOZOXHYHO-QZFGXSJWSA-N. The full InChI is InChI=1S/C49H75N15O11S/c1-75-31-16-14-29(15-17-31)24-30(26-57-34(47(73)74)10-3-19-56-49(53)54)59-43(69)38-12-5-20-62(38)45(71)36(28-65)61-41(67)35(25-32-8-7-23-76-32)60-40(66)27-58-42(68)37-11-4-21-63(37)46(72)39-13-6-22-64(39)44(70)33(50)9-2-18-55-48(51)52/h7-8,14-17,23,30,33-39,57,65H,2-6,9-13,18-22,24-28,50H2,1H3,(H,58,68)(H,59,69)(H,60,66)(H,61,67)(H,73,74)(H4,51,52,55)(H4,53,54,56)/t30-,33-,34-,35-,36-,37-,38-,39-/m0/s1/i16T,23T.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1086.32 g/mol, XLogP of -3.44, 29 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(5-tritiothiophen-2-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxy-3-tritiophenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10328793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).