(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C26H44N10O11S2 — CID 175781403

About (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 175781403) has the molecular formula C26H44N10O11S2 and a molecular weight of 736.83 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 175781403
• Molecular Formula: C26H44N10O11S2
• Molecular Weight: 736.83 g/mol
• Exact Mass: 736.26
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](N)CS)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](CS)C(=O)O
• InChI: InChI=1S/C26H44N10O11S2/c27-12(10-48)20(41)33-13(3-1-5-30-26(28)29)21(42)31-8-18(38)32-14(7-19(39)40)22(43)34-15(9-37)24(45)36-6-2-4-17(36)23(44)35-16(11-49)25(46)47/h12-17,37,48-49H,1-11,27H2,(H,31,42)(H,32,38)(H,33,41)(H,34,43)(H,35,44)(H,39,40)(H,46,47)(H4,28,29,30)/t12-,13+,14+,15+,16-,17+/m1/s1
• InChIKey: NJAVGXVVZDDEBJ-AOEXVQCMSA-N
• XLogP: -6.18
• TPSA: 351.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 175781403) is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](N)CS)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NJAVGXVVZDDEBJ-AOEXVQCMSA-N. The full InChI is InChI=1S/C26H44N10O11S2/c27-12(10-48)20(41)33-13(3-1-5-30-26(28)29)21(42)31-8-18(38)32-14(7-19(39)40)22(43)34-15(9-37)24(45)36-6-2-4-17(36)23(44)35-16(11-49)25(46)47/h12-17,37,48-49H,1-11,27H2,(H,31,42)(H,32,38)(H,33,41)(H,34,43)(H,35,44)(H,39,40)(H,46,47)(H4,28,29,30)/t12-,13+,14+,15+,16-,17+/m1/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 736.83 g/mol, XLogP of -6.18, 21 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175781403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).