(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

C49H67N9O9 — CID 6604996

IUPAC(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C49H67N9O9/c1-28(2)42(58-44(60)22-33(55-48(66)36-11-3-6-12-38(36)50)20-30-26-53-40-14-8-5-10-35(30)40)24-45(61)57-41-17-18-51-27-37(41)49(67)56-32(19-29-25-52-39-13-7-4-9-34(29)39)21-43(59)54-31(23-47(64)65)15-16-46(62)63/h4-5,7-10,13-14,25-26,28,31-33,36-38,41-42,51-53H,3,6,11-12,15-24,27,50H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t31-,32-,33-,36+,37+,38+,41+,42+/m0/s1
InChIKeyOWNHUEYUDWKIMY-YLCFAWABSA-N
MW926.13 g/mol
LogP3.15
Rot. Bonds23

About (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604996) has the molecular formula C49H67N9O9 and a molecular weight of 926.13 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604996
Molecular FormulaC49H67N9O9
Molecular Weight926.13 g/mol
Exact Mass925.51
IUPAC Name(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C49H67N9O9/c1-28(2)42(58-44(60)22-33(55-48(66)36-11-3-6-12-38(36)50)20-30-26-53-40-14-8-5-10-35(30)40)24-45(61)57-41-17-18-51-27-37(41)49(67)56-32(19-29-25-52-39-13-7-4-9-34(29)39)21-43(59)54-31(23-47(64)65)15-16-46(62)63/h4-5,7-10,13-14,25-26,28,31-33,36-38,41-42,51-53H,3,6,11-12,15-24,27,50H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t31-,32-,33-,36+,37+,38+,41+,42+/m0/s1
InChIKeyOWNHUEYUDWKIMY-YLCFAWABSA-N
XLogP3.15
TPSA289.73 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 53.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604996) is (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is OWNHUEYUDWKIMY-YLCFAWABSA-N. The full InChI is InChI=1S/C49H67N9O9/c1-28(2)42(58-44(60)22-33(55-48(66)36-11-3-6-12-38(36)50)20-30-26-53-40-14-8-5-10-35(30)40)24-45(61)57-41-17-18-51-27-37(41)49(67)56-32(19-29-25-52-39-13-7-4-9-34(29)39)21-43(59)54-31(23-47(64)65)15-16-46(62)63/h4-5,7-10,13-14,25-26,28,31-33,36-38,41-42,51-53H,3,6,11-12,15-24,27,50H2,1-2H3,(H,54,59)(H,55,66)(H,56,67)(H,57,61)(H,58,60)(H,62,63)(H,64,65)/t31-,32-,33-,36+,37+,38+,41+,42+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 926.13 g/mol, XLogP of 3.15, 23 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(3R,4R)-4-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]-4-methylpentanoyl]amino]piperidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).