(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C57H93N17O11 — CID 10820168

About (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10820168) has the molecular formula C57H93N17O11 and a molecular weight of 1192.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10820168
• Molecular Formula: C57H93N17O11
• Molecular Weight: 1192.48 g/mol
• Exact Mass: 1191.72
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C57H93N17O11/c1-7-32(5)46(59)53(83)72-43(29-45(58)77)55(85)74-25-11-14-44(74)52(82)73-47(33(6)8-2)54(84)71-42(28-35-17-21-38(76)22-18-35)51(81)69-39(13-10-24-66-57(63)64)49(79)70-41(26-31(3)4)50(80)68-36(12-9-23-65-56(61)62)30-67-40(48(60)78)27-34-15-19-37(75)20-16-34/h15-22,31-33,36,39-44,46-47,67,75-76H,7-14,23-30,59H2,1-6H3,(H2,58,77)(H2,60,78)(H,68,80)(H,69,81)(H,70,79)(H,71,84)(H,72,83)(H,73,82)(H4,61,62,65)(H4,63,64,66)/t32-,33-,36-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1
• InChIKey: YDHWPDFLAWDXAS-CZZOBQBISA-N
• XLogP: -2.33
• TPSA: 488.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.48
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	16
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)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 10820168) is (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC.

What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YDHWPDFLAWDXAS-CZZOBQBISA-N. The full InChI is InChI=1S/C57H93N17O11/c1-7-32(5)46(59)53(83)72-43(29-45(58)77)55(85)74-25-11-14-44(74)52(82)73-47(33(6)8-2)54(84)71-42(28-35-17-21-38(76)22-18-35)51(81)69-39(13-10-24-66-57(63)64)49(79)70-41(26-31(3)4)50(80)68-36(12-9-23-65-56(61)62)30-67-40(48(60)78)27-34-15-19-37(75)20-16-34/h15-22,31-33,36,39-44,46-47,67,75-76H,7-14,23-30,59H2,1-6H3,(H2,58,77)(H2,60,78)(H,68,80)(H,69,81)(H,70,79)(H,71,84)(H,72,83)(H,73,82)(H4,61,62,65)(H4,63,64,66)/t32-,33-,36-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1.

What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1192.48 g/mol, XLogP of -2.33, 37 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10820168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).