2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C62H88N16O16 — CID 175614437

About 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614437) has the molecular formula C62H88N16O16 and a molecular weight of 1313.48 g/mol. Its IUPAC name is 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614437
• Molecular Formula: C62H88N16O16
• Molecular Weight: 1313.48 g/mol
• Exact Mass: 1312.66
• IUPAC Name: 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCNc2c(NCCNC(=O)[C@@H](CN)NC(C=O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C62H88N16O16/c1-2-49(81)65-21-24-70-62(93)74-61(64)69-20-9-14-46(58(90)71-36-41-15-17-44(80)18-16-41)73-60(92)53(42-10-4-3-5-11-42)43-12-8-13-45(34-43)94-33-7-6-19-66-54-55(57(89)56(54)88)67-22-23-68-59(91)47(35-63)72-48(40-79)78-31-29-76(38-51(84)85)27-25-75(37-50(82)83)26-28-77(30-32-78)39-52(86)87/h3-5,8,10-13,15-18,34,40,46-48,53,66-67,72,80H,2,6-7,9,14,19-33,35-39,63H2,1H3,(H,65,81)(H,68,91)(H,71,90)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,64,69,70,74,93)/t46-,47-,48?,53?/m1/s1
• InChIKey: DNKKHIXMYOOUCS-AENNTUHUSA-N
• XLogP: -2.44
• TPSA: 463.55 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.48
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614437) is 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(OCCCCNc2c(NCCNC(=O)[C@@H](CN)NC(C=O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(=O)c2=O)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DNKKHIXMYOOUCS-AENNTUHUSA-N. The full InChI is InChI=1S/C62H88N16O16/c1-2-49(81)65-21-24-70-62(93)74-61(64)69-20-9-14-46(58(90)71-36-41-15-17-44(80)18-16-41)73-60(92)53(42-10-4-3-5-11-42)43-12-8-13-45(34-43)94-33-7-6-19-66-54-55(57(89)56(54)88)67-22-23-68-59(91)47(35-63)72-48(40-79)78-31-29-76(38-51(84)85)27-25-75(37-50(82)83)26-28-77(30-32-78)39-52(86)87/h3-5,8,10-13,15-18,34,40,46-48,53,66-67,72,80H,2,6-7,9,14,19-33,35-39,63H2,1H3,(H,65,81)(H,68,91)(H,71,90)(H,73,92)(H,82,83)(H,84,85)(H,86,87)(H4,64,69,70,74,93)/t46-,47-,48?,53?/m1/s1.

What are the key properties of 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1313.48 g/mol, XLogP of -2.44, 38 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[(2R)-3-amino-1-[2-[[2-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).