(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C50H84N16O13S — CID 10843881

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10843881) has the molecular formula C50H84N16O13S and a molecular weight of 1149.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10843881
• Molecular Formula: C50H84N16O13S
• Molecular Weight: 1149.39 g/mol
• Exact Mass: 1148.61
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C50H84N16O13S/c1-7-28(4)40(46(76)62-34(48(78)79)21-27(2)3)64-43(73)33(22-29-14-16-30(68)17-15-29)61-45(75)37-13-10-20-66(37)47(77)32(12-9-19-56-50(53)54)60-42(72)31(11-8-18-55-49(51)52)58-38(69)23-57-41(71)36(26-80)63-44(74)35(25-67)59-39(70)24-65(5)6/h14-17,27-28,31-37,40,67-68,80H,7-13,18-26H2,1-6H3,(H,57,71)(H,58,69)(H,59,70)(H,60,72)(H,61,75)(H,62,76)(H,63,74)(H,64,73)(H,78,79)(H4,51,52,55)(H4,53,54,56)/t28-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
• InChIKey: WESKALZFEBNAES-QMTXDJFOSA-N
• XLogP: -4.80
• TPSA: 462.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.39
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 10843881) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is WESKALZFEBNAES-QMTXDJFOSA-N. The full InChI is InChI=1S/C50H84N16O13S/c1-7-28(4)40(46(76)62-34(48(78)79)21-27(2)3)64-43(73)33(22-29-14-16-30(68)17-15-29)61-45(75)37-13-10-20-66(37)47(77)32(12-9-19-56-50(53)54)60-42(72)31(11-8-18-55-49(51)52)58-38(69)23-57-41(71)36(26-80)63-44(74)35(25-67)59-39(70)24-65(5)6/h14-17,27-28,31-37,40,67-68,80H,7-13,18-26H2,1-6H3,(H,57,71)(H,58,69)(H,59,70)(H,60,72)(H,61,75)(H,62,76)(H,63,74)(H,64,73)(H,78,79)(H4,51,52,55)(H4,53,54,56)/t28-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1149.39 g/mol, XLogP of -4.80, 35 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10843881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).