(4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C63H95N17O17 — CID 102246331

About (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 102246331) has the molecular formula C63H95N17O17 and a molecular weight of 1362.55 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 102246331
• Molecular Formula: C63H95N17O17
• Molecular Weight: 1362.55 g/mol
• Exact Mass: 1361.71
• IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(N)=O
• InChI: InChI=1S/C63H95N17O17/c1-35(2)29-43(52(66)87)76-57(92)40(19-10-11-25-64)74-56(91)41(20-12-26-69-63(67)68)75-59(94)45(31-38-17-8-5-9-18-38)72-49(82)33-70-55(90)44(30-37-15-6-4-7-16-37)77-53(88)36(3)71-60(95)47-21-13-27-79(47)62(97)48-22-14-28-80(48)61(96)46(32-51(85)86)78-58(93)42(23-24-50(83)84)73-54(89)39(65)34-81/h4-9,15-18,35-36,39-48,81H,10-14,19-34,64-65H2,1-3H3,(H2,66,87)(H,70,90)(H,71,95)(H,72,82)(H,73,89)(H,74,91)(H,75,94)(H,76,92)(H,77,88)(H,78,93)(H,83,84)(H,85,86)(H4,67,68,69)/t36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: JULFKWBJXLSMFI-ZZQRSDSASA-N
• XLogP: -5.16
• TPSA: 556.88 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.55
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

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)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 102246331) is (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JULFKWBJXLSMFI-ZZQRSDSASA-N. The full InChI is InChI=1S/C63H95N17O17/c1-35(2)29-43(52(66)87)76-57(92)40(19-10-11-25-64)74-56(91)41(20-12-26-69-63(67)68)75-59(94)45(31-38-17-8-5-9-18-38)72-49(82)33-70-55(90)44(30-37-15-6-4-7-16-37)77-53(88)36(3)71-60(95)47-21-13-27-79(47)62(97)48-22-14-28-80(48)61(96)46(32-51(85)86)78-58(93)42(23-24-50(83)84)73-54(89)39(65)34-81/h4-9,15-18,35-36,39-48,81H,10-14,19-34,64-65H2,1-3H3,(H2,66,87)(H,70,90)(H,71,95)(H,72,82)(H,73,89)(H,74,91)(H,75,94)(H,76,92)(H,77,88)(H,78,93)(H,83,84)(H,85,86)(H4,67,68,69)/t36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1362.55 g/mol, XLogP of -5.16, 41 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102246331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).