(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide

C59H70N12O7 — CID 22864836

IUPAC(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@@H](NC(C)=O)NC(=O)N[C@@H](Cc2c(-c3[nH]c4ccccc4c3C[C@H](NC(C)=O)C(=O)NCCCC)[nH]c3ccccc23)NC(C)=O)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C59H70N12O7/c1-7-9-27-60-57(76)49(62-33(3)72)29-41-37-19-11-15-23-45(37)66-53(41)55-43(39-21-13-17-25-47(39)68-55)31-51(64-35(5)74)70-59(78)71-52(65-36(6)75)32-44-40-22-14-18-26-48(40)69-56(44)54-42(38-20-12-16-24-46(38)67-54)30-50(63-34(4)73)58(77)61-28-10-8-2/h11-26,49-52,66-69H,7-10,27-32H2,1-6H3,(H,60,76)(H,61,77)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H2,70,71,78)/t49-,50-,51-,52-/m0/s1
InChIKeyUMEVIZCELQROTB-CFOCFGCLSA-N
MW1059.29 g/mol
LogP6.88
Rot. Bonds24

About (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide

(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide (PubChem CID 22864836) has the molecular formula C59H70N12O7 and a molecular weight of 1059.29 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
PubChem CID22864836
Molecular FormulaC59H70N12O7
Molecular Weight1059.29 g/mol
Exact Mass1058.55
IUPAC Name(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@@H](NC(C)=O)NC(=O)N[C@@H](Cc2c(-c3[nH]c4ccccc4c3C[C@H](NC(C)=O)C(=O)NCCCC)[nH]c3ccccc23)NC(C)=O)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C59H70N12O7/c1-7-9-27-60-57(76)49(62-33(3)72)29-41-37-19-11-15-23-45(37)66-53(41)55-43(39-21-13-17-25-47(39)68-55)31-51(64-35(5)74)70-59(78)71-52(65-36(6)75)32-44-40-22-14-18-26-48(40)69-56(44)54-42(38-20-12-16-24-46(38)67-54)30-50(63-34(4)73)58(77)61-28-10-8-2/h11-26,49-52,66-69H,7-10,27-32H2,1-6H3,(H,60,76)(H,61,77)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H2,70,71,78)/t49-,50-,51-,52-/m0/s1
InChIKeyUMEVIZCELQROTB-CFOCFGCLSA-N
XLogP6.88
TPSA278.89 Ų
H-Bond Donors12
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.29
LogP ≤ 56.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide with MolForge

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Related Compounds

methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
(2S)-2-acetamido-3-[2-(2,4-dioxo-1H-pyrimidin-5-yl)-1H-indol-3-yl]-N-ethylpropanamide
CID 102155289
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
CID 122376673
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
(2S)-2-[[[(2S)-2-acetamido-3-phenylpropanoyl]amino]carbamoylamino]-N-butyl-3-methylbutanamide
CID 10938684
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide?
The IUPAC name of (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide (CID 22864836) is (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide?
The canonical SMILES for (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide is CCCCNC(=O)[C@H](Cc1c(-c2[nH]c3ccccc3c2C[C@@H](NC(C)=O)NC(=O)N[C@@H](Cc2c(-c3[nH]c4ccccc4c3C[C@H](NC(C)=O)C(=O)NCCCC)[nH]c3ccccc23)NC(C)=O)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide?
The InChIKey is UMEVIZCELQROTB-CFOCFGCLSA-N. The full InChI is InChI=1S/C59H70N12O7/c1-7-9-27-60-57(76)49(62-33(3)72)29-41-37-19-11-15-23-45(37)66-53(41)55-43(39-21-13-17-25-47(39)68-55)31-51(64-35(5)74)70-59(78)71-52(65-36(6)75)32-44-40-22-14-18-26-48(40)69-56(44)54-42(38-20-12-16-24-46(38)67-54)30-50(63-34(4)73)58(77)61-28-10-8-2/h11-26,49-52,66-69H,7-10,27-32H2,1-6H3,(H,60,76)(H,61,77)(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H2,70,71,78)/t49-,50-,51-,52-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide?
(2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide has a molecular weight of 1059.29 g/mol, XLogP of 6.88, 24 rotatable bonds, 12 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-[3-[(2S)-2-acetamido-2-[[(1S)-1-acetamido-2-[2-[3-[(2S)-2-acetamido-3-(butylamino)-3-oxopropyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]carbamoylamino]ethyl]-1H-indol-2-yl]-1H-indol-3-yl]-N-butylpropanamide is sourced from PubChem (CID 22864836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).