(4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid

C57H88N16O13 — CID 101008924

About (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 101008924) has the molecular formula C57H88N16O13 and a molecular weight of 1205.43 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 101008924
• Molecular Formula: C57H88N16O13
• Molecular Weight: 1205.43 g/mol
• Exact Mass: 1204.67
• IUPAC Name: (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C57H88N16O13/c1-5-32(4)46(58)53(84)68-39(22-23-45(76)77)54(85)73-27-9-13-44(73)55(86)72-26-8-12-43(72)52(83)71-42(30-34-16-20-36(75)21-17-34)51(82)67-38(11-7-25-65-57(62)63)49(80)70-41(28-31(2)3)50(81)66-37(10-6-24-64-56(60)61)48(79)69-40(47(59)78)29-33-14-18-35(74)19-15-33/h14-21,31-32,37-44,46,74-75H,5-13,22-30,58H2,1-4H3,(H2,59,78)(H,66,81)(H,67,82)(H,68,84)(H,69,79)(H,70,80)(H,71,83)(H,76,77)(H4,60,61,64)(H4,62,63,65)/t32-,37-,38-,39-,40-,41-,42-,43+,44-,46-/m0/s1
• InChIKey: KKQPBLRZWPVDMG-JIBCTARMSA-N
• XLogP: -2.35
• TPSA: 490.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.43
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	15
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 (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 101008924) is (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KKQPBLRZWPVDMG-JIBCTARMSA-N. The full InChI is InChI=1S/C57H88N16O13/c1-5-32(4)46(58)53(84)68-39(22-23-45(76)77)54(85)73-27-9-13-44(73)55(86)72-26-8-12-43(72)52(83)71-42(30-34-16-20-36(75)21-17-34)51(82)67-38(11-7-25-65-57(62)63)49(80)70-41(28-31(2)3)50(81)66-37(10-6-24-64-56(60)61)48(79)69-40(47(59)78)29-33-14-18-35(74)19-15-33/h14-21,31-32,37-44,46,74-75H,5-13,22-30,58H2,1-4H3,(H2,59,78)(H,66,81)(H,67,82)(H,68,84)(H,69,79)(H,70,80)(H,71,83)(H,76,77)(H4,60,61,64)(H4,62,63,65)/t32-,37-,38-,39-,40-,41-,42-,43+,44-,46-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1205.43 g/mol, XLogP of -2.35, 34 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101008924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).