(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C64H102N16O25 — CID 101384003

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101384003) has the molecular formula C64H102N16O25 and a molecular weight of 1495.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 101384003
• Molecular Formula: C64H102N16O25
• Molecular Weight: 1495.61 g/mol
• Exact Mass: 1494.72
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCOc1c(NCCOCCOCCOCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)c(=O)c1=O
• InChI: InChI=1S/C64H102N16O25/c1-8-105-52-49(50(88)51(52)89)67-19-24-103-26-28-104-27-25-102-23-17-43(84)69-30-44(85)75-46(32(2)3)57(94)77-48(36(7)83)59(96)74-39(31-81)54(91)70-33(4)60(97)78-20-10-15-41(78)56(93)73-38(29-45(86)87)53(90)76-47(35(6)82)58(95)72-37(13-9-18-68-64(65)66)62(99)79-21-11-14-40(79)55(92)71-34(5)61(98)80-22-12-16-42(80)63(100)101/h32-42,46-48,67,81-83H,8-31H2,1-7H3,(H,69,84)(H,70,91)(H,71,92)(H,72,95)(H,73,93)(H,74,96)(H,75,85)(H,76,90)(H,77,94)(H,86,87)(H,100,101)(H4,65,66,68)/t33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,46-,47-,48-/m0/s1
• InChIKey: OEQRWEVMOVILRQ-QBCIVYJZSA-N
• XLogP: -8.44
• TPSA: 605.61 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.61
LogP ≤ 5	-8.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 101384003) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOc1c(NCCOCCOCCOCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)c(=O)c1=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OEQRWEVMOVILRQ-QBCIVYJZSA-N. The full InChI is InChI=1S/C64H102N16O25/c1-8-105-52-49(50(88)51(52)89)67-19-24-103-26-28-104-27-25-102-23-17-43(84)69-30-44(85)75-46(32(2)3)57(94)77-48(36(7)83)59(96)74-39(31-81)54(91)70-33(4)60(97)78-20-10-15-41(78)56(93)73-38(29-45(86)87)53(90)76-47(35(6)82)58(95)72-37(13-9-18-68-64(65)66)62(99)79-21-11-14-40(79)55(92)71-34(5)61(98)80-22-12-16-42(80)63(100)101/h32-42,46-48,67,81-83H,8-31H2,1-7H3,(H,69,84)(H,70,91)(H,71,92)(H,72,95)(H,73,93)(H,74,96)(H,75,85)(H,76,90)(H,77,94)(H,86,87)(H,100,101)(H4,65,66,68)/t33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1495.61 g/mol, XLogP of -8.44, 46 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101384003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).