(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C64H67N9O14S — CID 175667456

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 175667456) has the molecular formula C64H67N9O14S and a molecular weight of 1218.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 175667456
• Molecular Formula: C64H67N9O14S
• Molecular Weight: 1218.36 g/mol
• Exact Mass: 1217.45
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C64H67N9O14S/c1-34(2)25-48(69-55(76)16-4-3-9-23-65-64(88)68-37-17-20-42(45(28-37)62(83)84)57-43-21-18-38(74)29-53(43)87-54-30-39(75)19-22-44(54)57)58(79)70-49(26-35-32-66-46-13-7-5-11-40(35)46)59(80)71-50(27-36-33-67-47-14-8-6-12-41(36)47)61(82)73-24-10-15-52(73)60(81)72-51(63(85)86)31-56(77)78/h5-8,11-14,17-22,28-30,32-34,48-52,66-67,74H,3-4,9-10,15-16,23-27,31H2,1-2H3,(H,69,76)(H,70,79)(H,71,80)(H,72,81)(H,77,78)(H,83,84)(H,85,86)(H2,65,68,88)/t48-,49-,50-,51-,52-/m0/s1
• InChIKey: WHLHAYSAZOFWTL-TVKYAJOTSA-N
• XLogP: 6.80
• TPSA: 354.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.36
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 175667456) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is WHLHAYSAZOFWTL-TVKYAJOTSA-N. The full InChI is InChI=1S/C64H67N9O14S/c1-34(2)25-48(69-55(76)16-4-3-9-23-65-64(88)68-37-17-20-42(45(28-37)62(83)84)57-43-21-18-38(74)29-53(43)87-54-30-39(75)19-22-44(54)57)58(79)70-49(26-35-32-66-46-13-7-5-11-40(35)46)59(80)71-50(27-36-33-67-47-14-8-6-12-41(36)47)61(82)73-24-10-15-52(73)60(81)72-51(63(85)86)31-56(77)78/h5-8,11-14,17-22,28-30,32-34,48-52,66-67,74H,3-4,9-10,15-16,23-27,31H2,1-2H3,(H,69,76)(H,70,79)(H,71,80)(H,72,81)(H,77,78)(H,83,84)(H,85,86)(H2,65,68,88)/t48-,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 1218.36 g/mol, XLogP of 6.80, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 175667456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).