9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58895782) has the molecular formula C50H62N12O8 and a molecular weight of 959.12 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID	58895782
Molecular Formula	C50H62N12O8
Molecular Weight	959.12 g/mol
Exact Mass	958.48
IUPAC Name	9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES	CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)NC)c(=O)c3c2)CC1
InChI	InChI=1S/C50H62N12O8/c1-4-31(2)45(59-50(69)70-28-39-36-13-7-5-11-34(36)35-12-6-8-14-37(35)39)47(66)58-41(15-9-10-18-51)49(68)61-21-19-60(20-22-61)33-16-17-40-38(24-33)48(67)62(30-56-40)27-44(64)54-26-43(63)57-42(46(65)52-3)23-32-25-53-29-55-32/h5-8,11-14,16-17,24-25,29-31,39,41-42,45H,4,9-10,15,18-23,26-28,51H2,1-3H3,(H,52,65)(H,53,55)(H,54,64)(H,57,63)(H,58,66)(H,59,69)/t31-,41-,42-,45-/m0/s1
InChIKey	WYZLYSNEBJAMNM-CGJJVFRPSA-N
XLogP	1.93
TPSA	267.87 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	21
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 58895782) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3ncn(CC(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)NC)c(=O)c3c2)CC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is WYZLYSNEBJAMNM-CGJJVFRPSA-N. The full InChI is InChI=1S/C50H62N12O8/c1-4-31(2)45(59-50(69)70-28-39-36-13-7-5-11-34(36)35-12-6-8-14-37(35)39)47(66)58-41(15-9-10-18-51)49(68)61-21-19-60(20-22-61)33-16-17-40-38(24-33)48(67)62(30-56-40)27-44(64)54-26-43(63)57-42(46(65)52-3)23-32-25-53-29-55-32/h5-8,11-14,16-17,24-25,29-31,39,41-42,45H,4,9-10,15,18-23,26-28,51H2,1-3H3,(H,52,65)(H,53,55)(H,54,64)(H,57,63)(H,58,66)(H,59,69)/t31-,41-,42-,45-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[(2S)-6-amino-1-[4-[3-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58895782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).