2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 155886111) has the molecular formula C54H79N17O12 and a molecular weight of 1158.33 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name	2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID	155886111
Molecular Formula	C54H79N17O12
Molecular Weight	1158.33 g/mol
Exact Mass	1157.61
IUPAC Name	2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILES	CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O
InChI	InChI=1S/C54H79N17O12/c1-29(2)20-38(45(75)63-37(12-8-18-60-52(56)57)51(81)71-19-9-13-43(71)50(80)69-70-53(58)82)65-49(79)42(27-83-54(3,4)5)68-46(76)39(21-30-14-16-33(73)17-15-30)66-48(78)41(26-72)67-47(77)40(22-31-24-61-36-11-7-6-10-34(31)36)64-44(74)35(55)23-32-25-59-28-62-32/h6-7,10-11,14-17,24-25,28-29,35,37-43,61,72-73H,8-9,12-13,18-23,26-27,55H2,1-5H3,(H,59,62)(H,63,75)(H,64,74)(H,65,79)(H,66,78)(H,67,77)(H,68,76)(H,69,80)(H4,56,57,60)(H3,58,70,82)
InChIKey	ZSWIEUWGWMRLCS-UHFFFAOYSA-N
XLogP	-2.54
TPSA	463.71 Å²
H-Bond Donors	16
H-Bond Acceptors	15
Rotatable Bonds	29
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.33
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 155886111) is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is ZSWIEUWGWMRLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79N17O12/c1-29(2)20-38(45(75)63-37(12-8-18-60-52(56)57)51(81)71-19-9-13-43(71)50(80)69-70-53(58)82)65-49(79)42(27-83-54(3,4)5)68-46(76)39(21-30-14-16-33(73)17-15-30)66-48(78)41(26-72)67-47(77)40(22-31-24-61-36-11-7-6-10-34(31)36)64-44(74)35(55)23-32-25-59-28-62-32/h6-7,10-11,14-17,24-25,28-29,35,37-43,61,72-73H,8-9,12-13,18-23,26-27,55H2,1-5H3,(H,59,62)(H,63,75)(H,64,74)(H,65,79)(H,66,78)(H,67,77)(H,68,76)(H,69,80)(H4,56,57,60)(H3,58,70,82).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[1-[2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155886111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).