5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide

C77H99N19O11S2 — CID 130424349

IUPAC5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
SMILESCOCCNCC(=O)N(CCc1c[nH]c2cc(-c3ccc4[nH]cc(CCN(CC(=O)NC(CCCNC(N)=O)C(=O)N(CCc5c[nH]c6ccccc56)CC(=O)NCCS)C(=O)CNCc5cccnc5)c4c3)ccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS
InChIInChI=1S/C77H99N19O11S2/c1-107-34-27-81-45-71(100)95(50-73(102)94(31-20-54-41-87-62-12-4-2-10-58(54)62)49-69(98)91-65(74(103)84-29-36-109)14-7-25-85-76(78)105)32-21-56-43-90-67-38-53(16-18-60(56)67)52-17-19-64-61(37-52)57(44-89-64)22-30-93(72(101)46-82-40-51-9-6-24-80-39-51)48-70(99)92-66(15-8-26-86-77(79)106)75(104)96(47-68(97)83-28-35-108)33-23-55-42-88-63-13-5-3-11-59(55)63/h2-6,9-13,16-19,24,37-39,41-44,65-66,81-82,87-90,108-109H,7-8,14-15,20-23,25-36,40,45-50H2,1H3,(H,83,97)(H,84,103)(H,91,98)(H,92,99)(H3,78,85,105)(H3,79,86,106)
InChIKeyYCYJNCVLSGQUSK-UHFFFAOYSA-N
MW1530.89 g/mol
LogP3.54
Rot. Bonds46

About 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide

5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide (PubChem CID 130424349) has the molecular formula C77H99N19O11S2 and a molecular weight of 1530.89 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
PubChem CID130424349
Molecular FormulaC77H99N19O11S2
Molecular Weight1530.89 g/mol
Exact Mass1529.72
IUPAC Name5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide
SMILESCOCCNCC(=O)N(CCc1c[nH]c2cc(-c3ccc4[nH]cc(CCN(CC(=O)NC(CCCNC(N)=O)C(=O)N(CCc5c[nH]c6ccccc56)CC(=O)NCCS)C(=O)CNCc5cccnc5)c4c3)ccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS
InChIInChI=1S/C77H99N19O11S2/c1-107-34-27-81-45-71(100)95(50-73(102)94(31-20-54-41-87-62-12-4-2-10-58(54)62)49-69(98)91-65(74(103)84-29-36-109)14-7-25-85-76(78)105)32-21-56-43-90-67-38-53(16-18-60(56)67)52-17-19-64-61(37-52)57(44-89-64)22-30-93(72(101)46-82-40-51-9-6-24-80-39-51)48-70(99)92-66(15-8-26-86-77(79)106)75(104)96(47-68(97)83-28-35-108)33-23-55-42-88-63-13-5-3-11-59(55)63/h2-6,9-13,16-19,24,37-39,41-44,65-66,81-82,87-90,108-109H,7-8,14-15,20-23,25-36,40,45-50H2,1H3,(H,83,97)(H,84,103)(H,91,98)(H,92,99)(H3,78,85,105)(H3,79,86,106)
InChIKeyYCYJNCVLSGQUSK-UHFFFAOYSA-N
XLogP3.54
TPSA417.22 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.89
LogP ≤ 53.54
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The IUPAC name of 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide (CID 130424349) is 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide is COCCNCC(=O)N(CCc1c[nH]c2cc(-c3ccc4[nH]cc(CCN(CC(=O)NC(CCCNC(N)=O)C(=O)N(CCc5c[nH]c6ccccc56)CC(=O)NCCS)C(=O)CNCc5cccnc5)c4c3)ccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NC(CCCNC(N)=O)C(=O)NCCS.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
The InChIKey is YCYJNCVLSGQUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H99N19O11S2/c1-107-34-27-81-45-71(100)95(50-73(102)94(31-20-54-41-87-62-12-4-2-10-58(54)62)49-69(98)91-65(74(103)84-29-36-109)14-7-25-85-76(78)105)32-21-56-43-90-67-38-53(16-18-60(56)67)52-17-19-64-61(37-52)57(44-89-64)22-30-93(72(101)46-82-40-51-9-6-24-80-39-51)48-70(99)92-66(15-8-26-86-77(79)106)75(104)96(47-68(97)83-28-35-108)33-23-55-42-88-63-13-5-3-11-59(55)63/h2-6,9-13,16-19,24,37-39,41-44,65-66,81-82,87-90,108-109H,7-8,14-15,20-23,25-36,40,45-50H2,1H3,(H,83,97)(H,84,103)(H,91,98)(H,92,99)(H3,78,85,105)(H3,79,86,106).
What are the key properties of 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide?
5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide has a molecular weight of 1530.89 g/mol, XLogP of 3.54, 46 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[2-[[2-[2-[6-[3-[2-[[2-[[5-(carbamoylamino)-1-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(pyridin-3-ylmethylamino)acetyl]amino]ethyl]-1H-indol-5-yl]-1H-indol-3-yl]ethyl-[2-(2-methoxyethylamino)acetyl]amino]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetyl]amino]-N-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 130424349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).