(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

C58H72N12O6 — CID 57405690

IUPAC(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)N3CCN(C(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C58H72N12O6/c1-35(2)51(63-53(71)37(5)59-7)57(75)67-21-13-19-47(67)39-27-41(31-61-29-39)69-33-45(43-15-9-11-17-49(43)69)55(73)65-23-25-66(26-24-65)56(74)46-34-70(50-18-12-10-16-44(46)50)42-28-40(30-62-32-42)48-20-14-22-68(48)58(76)52(36(3)4)64-54(72)38(6)60-8/h9-12,15-18,27-38,47-48,51-52,59-60H,13-14,19-26H2,1-8H3,(H,63,71)(H,64,72)/t37-,38-,47-,48-,51-,52-/m0/s1
InChIKeyIBNRDNJWVGTWCE-GVFRJSSOSA-N
MW1033.29 g/mol
LogP5.79
Rot. Bonds16

About (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (PubChem CID 57405690) has the molecular formula C58H72N12O6 and a molecular weight of 1033.29 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
PubChem CID57405690
Molecular FormulaC58H72N12O6
Molecular Weight1033.29 g/mol
Exact Mass1032.57
IUPAC Name(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)N3CCN(C(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)c1)C(C)C
InChIInChI=1S/C58H72N12O6/c1-35(2)51(63-53(71)37(5)59-7)57(75)67-21-13-19-47(67)39-27-41(31-61-29-39)69-33-45(43-15-9-11-17-49(43)69)55(73)65-23-25-66(26-24-65)56(74)46-34-70(50-18-12-10-16-44(46)50)42-28-40(30-62-32-42)48-20-14-22-68(48)58(76)52(36(3)4)64-54(72)38(6)60-8/h9-12,15-18,27-38,47-48,51-52,59-60H,13-14,19-26H2,1-8H3,(H,63,71)(H,64,72)/t37-,38-,47-,48-,51-,52-/m0/s1
InChIKeyIBNRDNJWVGTWCE-GVFRJSSOSA-N
XLogP5.79
TPSA199.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.29
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (CID 57405690) is (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)N3CCN(C(=O)c4cn(-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)c5ccccc45)CC3)c3ccccc32)c1)C(C)C.
What is the InChIKey of (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
The InChIKey is IBNRDNJWVGTWCE-GVFRJSSOSA-N. The full InChI is InChI=1S/C58H72N12O6/c1-35(2)51(63-53(71)37(5)59-7)57(75)67-21-13-19-47(67)39-27-41(31-61-29-39)69-33-45(43-15-9-11-17-49(43)69)55(73)65-23-25-66(26-24-65)56(74)46-34-70(50-18-12-10-16-44(46)50)42-28-40(30-62-32-42)48-20-14-22-68(48)58(76)52(36(3)4)64-54(72)38(6)60-8/h9-12,15-18,27-38,47-48,51-52,59-60H,13-14,19-26H2,1-8H3,(H,63,71)(H,64,72)/t37-,38-,47-,48-,51-,52-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?
(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide has a molecular weight of 1033.29 g/mol, XLogP of 5.79, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 57405690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).