(2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C63H102N22O15 — CID 78225272

About (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 78225272) has the molecular formula C63H102N22O15 and a molecular weight of 1407.65 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 78225272
• Molecular Formula: C63H102N22O15
• Molecular Weight: 1407.65 g/mol
• Exact Mass: 1406.79
• IUPAC Name: (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C63H102N22O15/c1-33(76-52(91)39(64)32-86)50(89)78-41(18-9-23-71-61(65)66)53(92)81-44(29-37-30-74-40-17-8-7-16-38(37)40)55(94)79-42(19-10-24-72-62(67)68)54(93)82-45(28-36-14-5-4-6-15-36)59(98)85-27-13-22-47(85)57(96)77-34(2)51(90)80-43(20-11-25-73-63(69)70)58(97)84-26-12-21-46(84)56(95)75-31-48(88)83-49(35(3)87)60(99)100/h4-8,14-17,30,33-35,39,41-47,49,61-63,71-74,86-87H,9-13,18-29,31-32,64-70H2,1-3H3,(H,75,95)(H,76,91)(H,77,96)(H,78,89)(H,79,94)(H,80,90)(H,81,92)(H,82,93)(H,83,88)(H,99,100)/t33-,34-,35+,39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
• InChIKey: YYBKLVQJQBEETK-LHJAYUGMSA-N
• XLogP: -8.53
• TPSA: 614.30 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.65
LogP ≤ 5	-8.53
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 78225272) is (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid is C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The InChIKey is YYBKLVQJQBEETK-LHJAYUGMSA-N. The full InChI is InChI=1S/C63H102N22O15/c1-33(76-52(91)39(64)32-86)50(89)78-41(18-9-23-71-61(65)66)53(92)81-44(29-37-30-74-40-17-8-7-16-38(37)40)55(94)79-42(19-10-24-72-62(67)68)54(93)82-45(28-36-14-5-4-6-15-36)59(98)85-27-13-22-47(85)57(96)77-34(2)51(90)80-43(20-11-25-73-63(69)70)58(97)84-26-12-21-46(84)56(95)75-31-48(88)83-49(35(3)87)60(99)100/h4-8,14-17,30,33-35,39,41-47,49,61-63,71-74,86-87H,9-13,18-29,31-32,64-70H2,1-3H3,(H,75,95)(H,76,91)(H,77,96)(H,78,89)(H,79,94)(H,80,90)(H,81,92)(H,82,93)(H,83,88)(H,99,100)/t33-,34-,35+,39-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1407.65 g/mol, XLogP of -8.53, 42 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 78225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).