(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

C67H96N18O14 — CID 102080626

About (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (PubChem CID 102080626) has the molecular formula C67H96N18O14 and a molecular weight of 1377.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 102080626
• Molecular Formula: C67H96N18O14
• Molecular Weight: 1377.62 g/mol
• Exact Mass: 1376.74
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C67H96N18O14/c1-38(2)33-48(81-62(95)49(35-41-19-10-6-11-20-41)80-57(90)39(3)83(4)66(99)52-25-16-32-85(52)64(97)43(68)37-55(71)88)60(93)82-50(36-42-21-12-7-13-22-42)61(94)78-46(27-29-54(70)87)65(98)84-31-15-24-51(84)63(96)77-45(26-28-53(69)86)59(92)76-44(23-14-30-75-67(73)74)58(91)79-47(56(72)89)34-40-17-8-5-9-18-40/h5-13,17-22,38-39,43-52H,14-16,23-37,68H2,1-4H3,(H2,69,86)(H2,70,87)(H2,71,88)(H2,72,89)(H,76,92)(H,77,96)(H,78,94)(H,79,91)(H,80,90)(H,81,95)(H,82,93)(H4,73,74,75)/t39-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: QMWZUHUCXHAVHQ-XPKSBRBGSA-N
• XLogP: -3.74
• TPSA: 527.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.62
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	14
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide (CID 102080626) is (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

The InChIKey is QMWZUHUCXHAVHQ-XPKSBRBGSA-N. The full InChI is InChI=1S/C67H96N18O14/c1-38(2)33-48(81-62(95)49(35-41-19-10-6-11-20-41)80-57(90)39(3)83(4)66(99)52-25-16-32-85(52)64(97)43(68)37-55(71)88)60(93)82-50(36-42-21-12-7-13-22-42)61(94)78-46(27-29-54(70)87)65(98)84-31-15-24-51(84)63(96)77-45(26-28-53(69)86)59(92)76-44(23-14-30-75-67(73)74)58(91)79-47(56(72)89)34-40-17-8-5-9-18-40/h5-13,17-22,38-39,43-52H,14-16,23-37,68H2,1-4H3,(H2,69,86)(H2,70,87)(H2,71,88)(H2,72,89)(H,76,92)(H,77,96)(H,78,94)(H,79,91)(H,80,90)(H,81,95)(H,82,93)(H4,73,74,75)/t39-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide?

(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1377.62 g/mol, XLogP of -3.74, 39 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 102080626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).