1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea

C30H52N24O12 — CID 90919307

IUPAC1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea
SMILESC=NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN=C)CCN1C(=O)C=CC1=O.NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N12O6.C14H26N12O6/c1-17-21-15(33)25-23-13(31)19-5-7-27(9-10-28-11(29)3-4-12(28)30)8-6-20-14(32)24-26-16(34)22-18-2;15-19-13(31)23-21-11(29)17-3-5-25(7-8-26-9(27)1-2-10(26)28)6-4-18-12(30)22-24-14(32)20-16/h3-4H,1-2,5-10H2,(H2,19,23,31)(H2,20,24,32)(H2,21,25,33)(H2,22,26,34);1-2H,3-8,15-16H2,(H2,17,21,29)(H2,18,22,30)(H2,19,23,31)(H2,20,24,32)
InChIKeyDARQFEORIHLSJJ-UHFFFAOYSA-N
MW940.90 g/mol
LogP-8.54
Rot. Bonds20

About 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea

1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea (PubChem CID 90919307) has the molecular formula C30H52N24O12 and a molecular weight of 940.90 g/mol. Its IUPAC name is 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea.

Molecular Properties

Compound Name1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea
PubChem CID90919307
Molecular FormulaC30H52N24O12
Molecular Weight940.90 g/mol
Exact Mass940.42
IUPAC Name1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea
SMILESC=NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN=C)CCN1C(=O)C=CC1=O.NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H26N12O6.C14H26N12O6/c1-17-21-15(33)25-23-13(31)19-5-7-27(9-10-28-11(29)3-4-12(28)30)8-6-20-14(32)24-26-16(34)22-18-2;15-19-13(31)23-21-11(29)17-3-5-25(7-8-26-9(27)1-2-10(26)28)6-4-18-12(30)22-24-14(32)20-16/h3-4H,1-2,5-10H2,(H2,19,23,31)(H2,20,24,32)(H2,21,25,33)(H2,22,26,34);1-2H,3-8,15-16H2,(H2,17,21,29)(H2,18,22,30)(H2,19,23,31)(H2,20,24,32)
InChIKeyDARQFEORIHLSJJ-UHFFFAOYSA-N
XLogP-8.54
TPSA487.04 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.90
LogP ≤ 5-8.54
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea?
The IUPAC name of 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea (CID 90919307) is 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea.
What is the SMILES notation for 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea?
The canonical SMILES for 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea is C=NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN=C)CCN1C(=O)C=CC1=O.NNC(=O)NNC(=O)NCCN(CCNC(=O)NNC(=O)NN)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea?
The InChIKey is DARQFEORIHLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N12O6.C14H26N12O6/c1-17-21-15(33)25-23-13(31)19-5-7-27(9-10-28-11(29)3-4-12(28)30)8-6-20-14(32)24-26-16(34)22-18-2;15-19-13(31)23-21-11(29)17-3-5-25(7-8-26-9(27)1-2-10(26)28)6-4-18-12(30)22-24-14(32)20-16/h3-4H,1-2,5-10H2,(H2,19,23,31)(H2,20,24,32)(H2,21,25,33)(H2,22,26,34);1-2H,3-8,15-16H2,(H2,17,21,29)(H2,18,22,30)(H2,19,23,31)(H2,20,24,32).
What are the key properties of 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea?
1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea has a molecular weight of 940.90 g/mol, XLogP of -8.54, 20 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[(hydrazinecarbonylamino)carbamoylamino]ethyl]amino]ethylcarbamoylamino]urea;1-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-[[(methylideneamino)carbamoylamino]carbamoylamino]ethyl]amino]ethyl]-3-[(methylideneamino)carbamoylamino]urea is sourced from PubChem (CID 90919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).