[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C54H68N12O10 — CID 143815111

IUPAC[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NCC(=O)NCCNC(=O)CCCN2C(=O)C=CC2=O)C(C)C)CC4)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C54H68N12O10/c1-5-33-31-66(42-29-43(35-10-6-7-11-36(35)48(33)42)76-54(75)63-26-24-62(4)25-27-63)52(73)40-28-37-34-18-23-64(41(34)15-14-38(37)60-40)51(72)39(12-8-19-58-53(55)74)61-50(71)49(32(2)3)59-30-45(68)57-21-20-56-44(67)13-9-22-65-46(69)16-17-47(65)70/h6-7,10-11,14-17,28-29,32-33,39,49,59-60H,5,8-9,12-13,18-27,30-31H2,1-4H3,(H,56,67)(H,57,68)(H,61,71)(H3,55,58,74)/t33-,39+,49+/m1/s1
InChIKeyHWASKHOKEZCZTN-RPZGDBDXSA-N
MW1045.21 g/mol
LogP2.60
Rot. Bonds21

About [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143815111) has the molecular formula C54H68N12O10 and a molecular weight of 1045.21 g/mol. Its IUPAC name is [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID143815111
Molecular FormulaC54H68N12O10
Molecular Weight1045.21 g/mol
Exact Mass1044.52
IUPAC Name[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NCC(=O)NCCNC(=O)CCCN2C(=O)C=CC2=O)C(C)C)CC4)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C54H68N12O10/c1-5-33-31-66(42-29-43(35-10-6-7-11-36(35)48(33)42)76-54(75)63-26-24-62(4)25-27-63)52(73)40-28-37-34-18-23-64(41(34)15-14-38(37)60-40)51(72)39(12-8-19-58-53(55)74)61-50(71)49(32(2)3)59-30-45(68)57-21-20-56-44(67)13-9-22-65-46(69)16-17-47(65)70/h6-7,10-11,14-17,28-29,32-33,39,49,59-60H,5,8-9,12-13,18-27,30-31H2,1-4H3,(H,56,67)(H,57,68)(H,61,71)(H3,55,58,74)/t33-,39+,49+/m1/s1
InChIKeyHWASKHOKEZCZTN-RPZGDBDXSA-N
XLogP2.60
TPSA281.02 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.21
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

[3-[5-[[4-[[5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 88896334
[(1S)-3-[6-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-3-[6-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]benzoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 157459717
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59366258
[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 158079107
[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58480696
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 157366403
[3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane
CID 143797533
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89034560
[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58114209
[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59360059
[(1S)-1-(bromomethyl)-3-[5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314497
[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 86342939

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 143815111) is [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC[C@@H]1CN(C(=O)c2cc3c4c(ccc3[nH]2)N(C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NCC(=O)NCCNC(=O)CCCN2C(=O)C=CC2=O)C(C)C)CC4)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21.
What is the InChIKey of [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is HWASKHOKEZCZTN-RPZGDBDXSA-N. The full InChI is InChI=1S/C54H68N12O10/c1-5-33-31-66(42-29-43(35-10-6-7-11-36(35)48(33)42)76-54(75)63-26-24-62(4)25-27-63)52(73)40-28-37-34-18-23-64(41(34)15-14-38(37)60-40)51(72)39(12-8-19-58-53(55)74)61-50(71)49(32(2)3)59-30-45(68)57-21-20-56-44(67)13-9-22-65-46(69)16-17-47(65)70/h6-7,10-11,14-17,28-29,32-33,39,49,59-60H,5,8-9,12-13,18-27,30-31H2,1-4H3,(H,56,67)(H,57,68)(H,61,71)(H3,55,58,74)/t33-,39+,49+/m1/s1.
What are the key properties of [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
[(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1045.21 g/mol, XLogP of 2.60, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]pentanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143815111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).